(4-fluorocyclohexa-1,5-dien-1-yl)methanethiol

C7H9FS — CID 88562313

IUPAC(4-fluorocyclohexa-1,5-dien-1-yl)methanethiol
SMILESFC1C=CC(CS)=CC1
InChIInChI=1S/C7H9FS/c8-7-3-1-6(5-9)2-4-7/h1-3,7,9H,4-5H2
InChIKeyKUTSMIWAPKSEJM-UHFFFAOYSA-N
MW144.21 g/mol
LogP2.14
Rot. Bonds1

About (4-fluorocyclohexa-1,5-dien-1-yl)methanethiol

(4-fluorocyclohexa-1,5-dien-1-yl)methanethiol (PubChem CID 88562313) has the molecular formula C7H9FS and a molecular weight of 144.21 g/mol. Its IUPAC name is (4-fluorocyclohexa-1,5-dien-1-yl)methanethiol.

Molecular Properties

Compound Name(4-fluorocyclohexa-1,5-dien-1-yl)methanethiol
PubChem CID88562313
Molecular FormulaC7H9FS
Molecular Weight144.21 g/mol
Exact Mass144.04
IUPAC Name(4-fluorocyclohexa-1,5-dien-1-yl)methanethiol
SMILESFC1C=CC(CS)=CC1
InChIInChI=1S/C7H9FS/c8-7-3-1-6(5-9)2-4-7/h1-3,7,9H,4-5H2
InChIKeyKUTSMIWAPKSEJM-UHFFFAOYSA-N
XLogP2.14
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.21
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (4-fluorocyclohexa-1,5-dien-1-yl)methanethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2-Dihydrothiophenol
CID 18734712
Mercaptomethylene benzene
CID 85879997
3-(2-Fluoroprop-2-enyl)cyclohexa-2,4-diene-1-thione
CID 19987004
(3-Fluorocyclohexa-1,3-dien-1-yl)methanethiol
CID 88283331
(2-Fluorocyclohexa-1,3-dien-1-yl)methanethiol
CID 88283395
(4-Fluorocyclohexa-1,3-dien-1-yl)methanethiol
CID 88283620
4-Fluorocyclohexa-1,5-diene-1-carbothialdehyde
CID 89330132
4-Fluoro-2-methylcyclohexa-1,3-diene-1-thiol
CID 132198701
3-Fluoro-4-methylcyclohexa-1,3-diene-1-thiol
CID 141916447
(3Z)-3,4-difluoro-2-methylidenehexa-3,5-diene-1-thiol
CID 142259058
3-(5-Fluorocyclohexa-1,5-dien-1-yl)thiopyran
CID 142854089
(4-Fluorocyclohepta-1,3,5-trien-1-yl)methanethiol
CID 142981239

Frequently Asked Questions

What is the IUPAC name of (4-fluorocyclohexa-1,5-dien-1-yl)methanethiol?
The IUPAC name of (4-fluorocyclohexa-1,5-dien-1-yl)methanethiol (CID 88562313) is (4-fluorocyclohexa-1,5-dien-1-yl)methanethiol.
What is the SMILES notation for (4-fluorocyclohexa-1,5-dien-1-yl)methanethiol?
The canonical SMILES for (4-fluorocyclohexa-1,5-dien-1-yl)methanethiol is FC1C=CC(CS)=CC1.
What is the InChIKey of (4-fluorocyclohexa-1,5-dien-1-yl)methanethiol?
The InChIKey is KUTSMIWAPKSEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9FS/c8-7-3-1-6(5-9)2-4-7/h1-3,7,9H,4-5H2.
What are the key properties of (4-fluorocyclohexa-1,5-dien-1-yl)methanethiol?
(4-fluorocyclohexa-1,5-dien-1-yl)methanethiol has a molecular weight of 144.21 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorocyclohexa-1,5-dien-1-yl)methanethiol is sourced from PubChem (CID 88562313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).