CAS 887978-08-7 4-(BenzylaMino)tetrahydrothiopyran molecular structure

lightbox

CAS RN: 887978-08-7

4-(BenzylaMino)tetrahydrothiopyran

Product code: SSC-200503

GET A QUOTE

Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

Pack sizes on record: 5g
Available purity: ≥95%
Inventory rows with stock: 0
Bulk packaging: confirmed by inquiry

Request Bulk Quote

Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 887978-08-7
Pack Size	Recorded Purity	Available Qty	Ship From	Inquiry
5g	≥95%	0 Out of Stock	Shanghai	Inquiry

887978-08-7 / N-benzylthian-4-amine

Standard CAS: 887978-08-7 Multi CAS: No

Basic Information Computed Properties

Basic Information

CAS

887978-08-7

Multi CAS

Molecular Formula

C12H17NS

Molecular Weight

207.340000

Exact Mass

207.108171

InChI

InChI=1S/C12H17NS/c1-2-4-11(5-3-1)10-13-12-6-8-14-9-7-12/h1-5,12-13H,6-10H2

InChIKey

PMISIKTYDCYWDS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.5

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

63.63

TPSA

12.03

LogP / Solubility

WLOGP

2.67

MLOGP

2.35

XLogP3

2.5

Consensus LogP

2.51

Log S (ESOL)

-2.93

Class (ESOL)

Moderately soluble

Log S (Ali)

-3.19

Class (Ali)

Poorly soluble

Log S (SILICOS-IT)

-3.59

Class (SILICOS-IT)

Poorly soluble

ADME

GI absorption

High

BBB permeant

Yes

P-gp substrate

CYP1A2 inhibitor

CYP2C19 inhibitor

CYP2C9 inhibitor

CYP2D6 inhibitor

CYP3A4 inhibitor

Log Kp (skin permeation)

-2.09

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

Leadlikeness

Synthetic Accessibility

1.5

4-(BenzylaMino)tetrahydrothiopyran

Historical Supply Reference

Reference Pack Sizes

887978-08-7 / N-benzylthian-4-amine

Basic Information

Computed Properties

Structural Parameters

LogP / Solubility

ADME

Drug-likeness / Medicinal Chemistry

Customers Also Viewed

N-(4-tetrahydropyranylMethyl)benzylaMine

4-(AMINOMETHYL)-4-P-TOLYLCYCLOHEXANOL

4-(AMINOMETHYL)-4-(3-CHLOROPHENYL)CYCLOHEXANOL

4-(AMINOMETHYL)-4-(3,4-DICHLOROPHENYL)CYCLOHEXANOL

1-(4-METHOXY-PHENYL)-4-OXO-CYCLOHEXANECARBOXYLIC ACID

1-(3,4-DIMETHOXYPHENYL)-4-OXOCYCLOHEXANECARBOXYLIC ACID

Get In Touch