(4-fluoro-3-methylphenyl)sulfanylmethanethiol

C8H9FS2 — CID 117033691

IUPAC(4-fluoro-3-methylphenyl)sulfanylmethanethiol
SMILESCc1cc(SCS)ccc1F
InChIInChI=1S/C8H9FS2/c1-6-4-7(11-5-10)2-3-8(6)9/h2-4,10H,5H2,1H3
InChIKeyNHXBXJJBLJIGHV-UHFFFAOYSA-N
MW188.29 g/mol
LogP3.11
Rot. Bonds2

About (4-fluoro-3-methylphenyl)sulfanylmethanethiol

(4-fluoro-3-methylphenyl)sulfanylmethanethiol (PubChem CID 117033691) has the molecular formula C8H9FS2 and a molecular weight of 188.29 g/mol. Its IUPAC name is (4-fluoro-3-methylphenyl)sulfanylmethanethiol.

Molecular Properties

Compound Name(4-fluoro-3-methylphenyl)sulfanylmethanethiol
PubChem CID117033691
Molecular FormulaC8H9FS2
Molecular Weight188.29 g/mol
Exact Mass188.01
IUPAC Name(4-fluoro-3-methylphenyl)sulfanylmethanethiol
SMILESCc1cc(SCS)ccc1F
InChIInChI=1S/C8H9FS2/c1-6-4-7(11-5-10)2-3-8(6)9/h2-4,10H,5H2,1H3
InChIKeyNHXBXJJBLJIGHV-UHFFFAOYSA-N
XLogP3.11
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-fluoro-4-(4-fluoro-3-methylphenyl)sulfanyl-2-methylbenzene
CID 141268136
(4-fluoro-3-methoxyphenyl)sulfanylmethanethiol
CID 170452549
1-fluoro-2-methyl-4-prop-2-enylsulfanylbenzene
CID 91655286
1-(4-fluoro-3-methylphenyl)sulfanylpropan-2-one
CID 117034104
2-[2-(4-fluoro-3-methylphenyl)sulfanylethoxy]ethanamine
CID 94685068
methyl 3-(4-fluoro-3-methylphenyl)sulfanylpropanoate
CID 117034036
(4-fluoro-3-methylphenyl)sulfanylhydrazine
CID 117036003
1-[1-(4-fluoro-3-methylphenyl)sulfanylpropan-2-yl]piperazine
CID 117035727
(4-fluoro-3-methylphenyl)-(4-methylsulfanylphenyl)methanamine
CID 79747463
1-[1-(4-fluoro-3-methylphenyl)sulfanylcyclopropyl]-N-methylmethanamine
CID 117034879
[1-(4-fluoro-3-methylphenyl)sulfanylcyclobutyl]methanamine
CID 117034948
2-bromo-4-[(3,4-dimethylphenyl)sulfanylmethyl]-1-fluorobenzene
CID 55193761

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-3-methylphenyl)sulfanylmethanethiol?
The IUPAC name of (4-fluoro-3-methylphenyl)sulfanylmethanethiol (CID 117033691) is (4-fluoro-3-methylphenyl)sulfanylmethanethiol.
What is the SMILES notation for (4-fluoro-3-methylphenyl)sulfanylmethanethiol?
The canonical SMILES for (4-fluoro-3-methylphenyl)sulfanylmethanethiol is Cc1cc(SCS)ccc1F.
What is the InChIKey of (4-fluoro-3-methylphenyl)sulfanylmethanethiol?
The InChIKey is NHXBXJJBLJIGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FS2/c1-6-4-7(11-5-10)2-3-8(6)9/h2-4,10H,5H2,1H3.
What are the key properties of (4-fluoro-3-methylphenyl)sulfanylmethanethiol?
(4-fluoro-3-methylphenyl)sulfanylmethanethiol has a molecular weight of 188.29 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-3-methylphenyl)sulfanylmethanethiol is sourced from PubChem (CID 117033691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).