4-octylbenzene-1,2-dithiol

C14H22S2 — CID 139661282

IUPAC4-octylbenzene-1,2-dithiol
SMILESCCCCCCCCc1ccc(S)c(S)c1
InChIInChI=1S/C14H22S2/c1-2-3-4-5-6-7-8-12-9-10-13(15)14(16)11-12/h9-11,15-16H,2-8H2,1H3
InChIKeyJCNFSGOVCIWLPY-UHFFFAOYSA-N
MW254.46 g/mol
LogP5.17
Rot. Bonds7

About 4-octylbenzene-1,2-dithiol

4-octylbenzene-1,2-dithiol (PubChem CID 139661282) has the molecular formula C14H22S2 and a molecular weight of 254.46 g/mol. Its IUPAC name is 4-octylbenzene-1,2-dithiol.

Molecular Properties

Compound Name4-octylbenzene-1,2-dithiol
PubChem CID139661282
Molecular FormulaC14H22S2
Molecular Weight254.46 g/mol
Exact Mass254.12
IUPAC Name4-octylbenzene-1,2-dithiol
SMILESCCCCCCCCc1ccc(S)c(S)c1
InChIInChI=1S/C14H22S2/c1-2-3-4-5-6-7-8-12-9-10-13(15)14(16)11-12/h9-11,15-16H,2-8H2,1H3
InChIKeyJCNFSGOVCIWLPY-UHFFFAOYSA-N
XLogP5.17
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.46
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-octylbenzene-1,2-dithiol 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

4-hexyl-2-methylbenzenethiol
CID 139814774
2-amino-5-hexylbenzenethiol;zinc
CID 67602653
6,15-dihexylpentacyclo[10.6.0.03,10.04,9.013,18]octadeca-1,3(10),4(9),5,7,11,13(18),14,16-nonaene
CID 162784810
1-butyl-4-nonylbenzene
CID 59545302
1,3-di(tetradecyl)benzene
CID 91053224
1,2-dimethyl-4-octylbenzene
CID 14044616
9,10-dibromo-2,6-didecylanthracene
CID 141357715
(4-undecylphenyl)methanethiol
CID 152658546
1,2-dibromo-4-hexylbenzene
CID 54422362
4-(4-octadecylphenyl)benzenethiol
CID 134936183
1-ethyl-4-octacosylbenzene
CID 175218304
1-octyl-4-(4-octylphenyl)benzene
CID 22766415

Frequently Asked Questions

What is the IUPAC name of 4-octylbenzene-1,2-dithiol?
The IUPAC name of 4-octylbenzene-1,2-dithiol (CID 139661282) is 4-octylbenzene-1,2-dithiol.
What is the SMILES notation for 4-octylbenzene-1,2-dithiol?
The canonical SMILES for 4-octylbenzene-1,2-dithiol is CCCCCCCCc1ccc(S)c(S)c1.
What is the InChIKey of 4-octylbenzene-1,2-dithiol?
The InChIKey is JCNFSGOVCIWLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22S2/c1-2-3-4-5-6-7-8-12-9-10-13(15)14(16)11-12/h9-11,15-16H,2-8H2,1H3.
What are the key properties of 4-octylbenzene-1,2-dithiol?
4-octylbenzene-1,2-dithiol has a molecular weight of 254.46 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octylbenzene-1,2-dithiol is sourced from PubChem (CID 139661282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).