4-butan-2-yl-5-methylheptane-2-thiol

C12H26S — CID 87156915

IUPAC4-butan-2-yl-5-methylheptane-2-thiol
SMILESCCC(C)C(CC(C)S)C(C)CC
InChIInChI=1S/C12H26S/c1-6-9(3)12(8-11(5)13)10(4)7-2/h9-13H,6-8H2,1-5H3
InChIKeyLCKFKSAPSGBJTM-UHFFFAOYSA-N
MW202.41 g/mol
LogP4.40
Rot. Bonds6

About 4-butan-2-yl-5-methylheptane-2-thiol

4-butan-2-yl-5-methylheptane-2-thiol (PubChem CID 87156915) has the molecular formula C12H26S and a molecular weight of 202.41 g/mol. Its IUPAC name is 4-butan-2-yl-5-methylheptane-2-thiol.

Molecular Properties

Compound Name4-butan-2-yl-5-methylheptane-2-thiol
PubChem CID87156915
Molecular FormulaC12H26S
Molecular Weight202.41 g/mol
Exact Mass202.18
IUPAC Name4-butan-2-yl-5-methylheptane-2-thiol
SMILESCCC(C)C(CC(C)S)C(C)CC
InChIInChI=1S/C12H26S/c1-6-9(3)12(8-11(5)13)10(4)7-2/h9-13H,6-8H2,1-5H3
InChIKeyLCKFKSAPSGBJTM-UHFFFAOYSA-N
XLogP4.40
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.41
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-butan-2-yl-5-methylheptane-2-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

4-methylhexane-2-thiol
CID 118408807
(4S)-3-ethyl-2,4-dimethylhexane
CID 59911226
(3R,5S)-5-sulfanylhexan-3-ol
CID 101345541
(2S,3S)-2-[(2S)-butan-2-yl]butane-1,3-diol
CID 89307443
(3R,4R)-3,4-dimethylhexane;methane
CID 159261482
2-ethyl-3-methylpentane-1,1-diol
CID 151142103
(2S,3R)-3-methylpentan-2-ol
CID 6993006
6-butan-2-yl-4-ethyl-2,7-dimethyldecane
CID 57320369
3,5-dimethylheptane;3,4-dimethylhexane;3,6-dimethyloctane
CID 161182355
(3-butan-2-yl-4-methylhexyl)phosphane
CID 167150545
(4S)-3-methyl-4-propan-2-ylheptane
CID 59076556
(4R)-3-ethyl-4-methylhexane
CID 59954491

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-5-methylheptane-2-thiol?
The IUPAC name of 4-butan-2-yl-5-methylheptane-2-thiol (CID 87156915) is 4-butan-2-yl-5-methylheptane-2-thiol.
What is the SMILES notation for 4-butan-2-yl-5-methylheptane-2-thiol?
The canonical SMILES for 4-butan-2-yl-5-methylheptane-2-thiol is CCC(C)C(CC(C)S)C(C)CC.
What is the InChIKey of 4-butan-2-yl-5-methylheptane-2-thiol?
The InChIKey is LCKFKSAPSGBJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26S/c1-6-9(3)12(8-11(5)13)10(4)7-2/h9-13H,6-8H2,1-5H3.
What are the key properties of 4-butan-2-yl-5-methylheptane-2-thiol?
4-butan-2-yl-5-methylheptane-2-thiol has a molecular weight of 202.41 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-5-methylheptane-2-thiol is sourced from PubChem (CID 87156915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).