1-(3-methylphenyl)butane-1-thiol

C11H16S — CID 175144384

IUPAC1-(3-methylphenyl)butane-1-thiol
SMILESCCCC(S)c1cccc(C)c1
InChIInChI=1S/C11H16S/c1-3-5-11(12)10-7-4-6-9(2)8-10/h4,6-8,11-12H,3,5H2,1-2H3
InChIKeyZLRYQACMJYBSOU-UHFFFAOYSA-N
MW180.32 g/mol
LogP3.77
Rot. Bonds3

About 1-(3-methylphenyl)butane-1-thiol

1-(3-methylphenyl)butane-1-thiol (PubChem CID 175144384) has the molecular formula C11H16S and a molecular weight of 180.32 g/mol. Its IUPAC name is 1-(3-methylphenyl)butane-1-thiol.

Molecular Properties

Compound Name1-(3-methylphenyl)butane-1-thiol
PubChem CID175144384
Molecular FormulaC11H16S
Molecular Weight180.32 g/mol
Exact Mass180.10
IUPAC Name1-(3-methylphenyl)butane-1-thiol
SMILESCCCC(S)c1cccc(C)c1
InChIInChI=1S/C11H16S/c1-3-5-11(12)10-7-4-6-9(2)8-10/h4,6-8,11-12H,3,5H2,1-2H3
InChIKeyZLRYQACMJYBSOU-UHFFFAOYSA-N
XLogP3.77
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.32
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(3-methylphenyl)butane-1-thiol 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-(3-methylphenyl)ethane-1,2-dithiol
CID 143743400
ethane;1-(3-methylphenyl)butan-1-ol
CID 143891671
1-(1-chloropentan-2-yl)-3-methylbenzene
CID 79417033
N-ethyl-1-(3-methylphenyl)butan-1-amine
CID 60818713
1-[(2S)-hexan-2-yl]-3-methylbenzene
CID 177146416
N,2-dimethyl-1-(3-methylphenyl)pentan-1-amine
CID 115789704
1-[1-(disulfanyl)hexyl]-3-methylbenzene
CID 166830915
N-[1-(3-methylphenyl)ethyl]hexan-3-amine
CID 62119474
1-methyl-3-[1,2,2-tris(3-methylphenyl)ethyl]benzene
CID 117071538
1-(3-methylphenyl)decan-1-ol
CID 63411280
(3-methylphenyl)methanediamine;dihydrochloride
CID 67649251
2-ethoxy-1-(3-methylphenyl)pentan-1-ol
CID 116711307

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)butane-1-thiol?
The IUPAC name of 1-(3-methylphenyl)butane-1-thiol (CID 175144384) is 1-(3-methylphenyl)butane-1-thiol.
What is the SMILES notation for 1-(3-methylphenyl)butane-1-thiol?
The canonical SMILES for 1-(3-methylphenyl)butane-1-thiol is CCCC(S)c1cccc(C)c1.
What is the InChIKey of 1-(3-methylphenyl)butane-1-thiol?
The InChIKey is ZLRYQACMJYBSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16S/c1-3-5-11(12)10-7-4-6-9(2)8-10/h4,6-8,11-12H,3,5H2,1-2H3.
What are the key properties of 1-(3-methylphenyl)butane-1-thiol?
1-(3-methylphenyl)butane-1-thiol has a molecular weight of 180.32 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)butane-1-thiol is sourced from PubChem (CID 175144384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).