3,4-dimethylpentane-1-thiol

C7H16S — CID 87431399

IUPAC3,4-dimethylpentane-1-thiol
SMILESCC(C)C(C)CCS
InChIInChI=1S/C7H16S/c1-6(2)7(3)4-5-8/h6-8H,4-5H2,1-3H3
InChIKeyPEILJGPQIOLBJF-UHFFFAOYSA-N
MW132.27 g/mol
LogP2.60
Rot. Bonds3

About 3,4-dimethylpentane-1-thiol

3,4-dimethylpentane-1-thiol (PubChem CID 87431399) has the molecular formula C7H16S and a molecular weight of 132.27 g/mol. Its IUPAC name is 3,4-dimethylpentane-1-thiol.

Molecular Properties

Compound Name3,4-dimethylpentane-1-thiol
PubChem CID87431399
Molecular FormulaC7H16S
Molecular Weight132.27 g/mol
Exact Mass132.10
IUPAC Name3,4-dimethylpentane-1-thiol
SMILESCC(C)C(C)CCS
InChIInChI=1S/C7H16S/c1-6(2)7(3)4-5-8/h6-8H,4-5H2,1-3H3
InChIKeyPEILJGPQIOLBJF-UHFFFAOYSA-N
XLogP2.60
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.27
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,5-dimethyl-4-propan-2-ylhexane-1-thiol
CID 123460007
(3S,7R)-2,3,7,8-tetramethylnonane
CID 153439349
2,3-dimethylbutane-1-thiol
CID 19937219
4,5-dimethylhexan-1-amine
CID 55283993
butane-1,3-dithiol
CID 520119
trimethyl(2-sulfanylethyl)phosphanium chloride
CID 88852671
3-fluorobutane-1-thiol
CID 57270000
4-methyl-3-(methylamino)pentane-1-thiol
CID 116831345
1,1-difluoro-4,5-dimethylhexane
CID 137419857
6-bromo-2,3,7-trimethylnonane
CID 123690238
3,4-dimethylpentyl(trimethyl)azanium
CID 175623518
3-methylsulfanylbutane-1-thiol
CID 173367165

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethylpentane-1-thiol?
The IUPAC name of 3,4-dimethylpentane-1-thiol (CID 87431399) is 3,4-dimethylpentane-1-thiol.
What is the SMILES notation for 3,4-dimethylpentane-1-thiol?
The canonical SMILES for 3,4-dimethylpentane-1-thiol is CC(C)C(C)CCS.
What is the InChIKey of 3,4-dimethylpentane-1-thiol?
The InChIKey is PEILJGPQIOLBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16S/c1-6(2)7(3)4-5-8/h6-8H,4-5H2,1-3H3.
What are the key properties of 3,4-dimethylpentane-1-thiol?
3,4-dimethylpentane-1-thiol has a molecular weight of 132.27 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylpentane-1-thiol is sourced from PubChem (CID 87431399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).