4-hexyl-2-methylbenzenethiol

C13H20S — CID 139814774

IUPAC4-hexyl-2-methylbenzenethiol
SMILESCCCCCCc1ccc(S)c(C)c1
InChIInChI=1S/C13H20S/c1-3-4-5-6-7-12-8-9-13(14)11(2)10-12/h8-10,14H,3-7H2,1-2H3
InChIKeyWKXXTQHECNJUSZ-UHFFFAOYSA-N
MW208.37 g/mol
LogP4.41
Rot. Bonds5

About 4-hexyl-2-methylbenzenethiol

4-hexyl-2-methylbenzenethiol (PubChem CID 139814774) has the molecular formula C13H20S and a molecular weight of 208.37 g/mol. Its IUPAC name is 4-hexyl-2-methylbenzenethiol.

Molecular Properties

Compound Name4-hexyl-2-methylbenzenethiol
PubChem CID139814774
Molecular FormulaC13H20S
Molecular Weight208.37 g/mol
Exact Mass208.13
IUPAC Name4-hexyl-2-methylbenzenethiol
SMILESCCCCCCc1ccc(S)c(C)c1
InChIInChI=1S/C13H20S/c1-3-4-5-6-7-12-8-9-13(14)11(2)10-12/h8-10,14H,3-7H2,1-2H3
InChIKeyWKXXTQHECNJUSZ-UHFFFAOYSA-N
XLogP4.41
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.37
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-hexyl-2-methylbenzenethiol 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-octylbenzene-1,2-dithiol
CID 139661282
1,2-dimethyl-4-octylbenzene
CID 14044616
2-methyl-4-octadecylphenol
CID 3022311
4-heptyl-2-methylaniline
CID 23348805
2-amino-5-hexylbenzenethiol;zinc
CID 67602653
1-methyl-2-[(2-methyl-5-octylphenyl)methyl]-4-octylbenzene
CID 20659544
2-ethyl-4-heptyl-1-methylbenzene
CID 58289217
2,5-dihexyl-1,3-dimethylbenzene
CID 123511900
4-(4-octadecylphenyl)benzenethiol
CID 134936183
CID 175900742
CID 175900742
4-hexadecyl-2-methylbenzoic acid
CID 57019926
1-butyl-4-nonylbenzene
CID 59545302

Frequently Asked Questions

What is the IUPAC name of 4-hexyl-2-methylbenzenethiol?
The IUPAC name of 4-hexyl-2-methylbenzenethiol (CID 139814774) is 4-hexyl-2-methylbenzenethiol.
What is the SMILES notation for 4-hexyl-2-methylbenzenethiol?
The canonical SMILES for 4-hexyl-2-methylbenzenethiol is CCCCCCc1ccc(S)c(C)c1.
What is the InChIKey of 4-hexyl-2-methylbenzenethiol?
The InChIKey is WKXXTQHECNJUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20S/c1-3-4-5-6-7-12-8-9-13(14)11(2)10-12/h8-10,14H,3-7H2,1-2H3.
What are the key properties of 4-hexyl-2-methylbenzenethiol?
4-hexyl-2-methylbenzenethiol has a molecular weight of 208.37 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyl-2-methylbenzenethiol is sourced from PubChem (CID 139814774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).