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CAS 1025509-81-2 2-Fluoro-4-Methylthio-1-nitrobenzene molecular structure lightbox
CAS RN: 1025509-81-2

2-Fluoro-4-Methylthio-1-nitrobenzene

  • Product code: SSC-003808
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g
  • Available purity: >97%
  • Inventory rows with stock: 2
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1025509-81-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 5 In Stock Hong Kong Inquiry
0.25g >97% 5 In Stock Beijing Inquiry

1025509-81-2 / 2-fluoro-4-methylsulfanyl-1-nitrobenzene

2-Fluoro-4-methylthio-1-nitrobenzene | (3-Fluoro-4-nitrophenyl)(methyl)sulfane | MFCD18070982

Standard CAS: 1025509-81-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1025509-81-2
Multi CAS
Yes
Molecular Formula
C7H6FNO2S
Molecular Weight
187.190000
Exact Mass
187.010328
SMILES
CSC1=CC(=C(C=C1)[N+](=O)[O-])F
InChI
InChI=1S/C7H6FNO2S/c1-12-5-2-3-7(9(10)11)6(8)4-5/h2-4H,1H3
InChIKey
PXQUZZSEHGFNQU-UHFFFAOYSA-N
Synonyms
2-Fluoro-4-methylthio-1-nitrobenzene (3-Fluoro-4-nitrophenyl)(methyl)sulfane MFCD18070982 2-fluoro-4-methylsulfanyl-1-nitrobenzene Benzene, 2-fluoro-4-(methylthio)-1-nitro-

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
44.84
TPSA
43.14

LogP / Solubility

WLOGP
2.46
MLOGP
2.16
XLogP3
2.2
Consensus LogP
2.27
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.16
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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