5-methylhexane-1-thiol

C7H16S — CID 18699074

IUPAC5-methylhexane-1-thiol
SMILESCC(C)CCCCS
InChIInChI=1S/C7H16S/c1-7(2)5-3-4-6-8/h7-8H,3-6H2,1-2H3
InChIKeyJWGZGHSIFGTAFU-UHFFFAOYSA-N
MW132.27 g/mol
LogP2.74
Rot. Bonds4

About 5-methylhexane-1-thiol

5-methylhexane-1-thiol (PubChem CID 18699074) has the molecular formula C7H16S and a molecular weight of 132.27 g/mol. Its IUPAC name is 5-methylhexane-1-thiol.

Molecular Properties

Compound Name5-methylhexane-1-thiol
PubChem CID18699074
Molecular FormulaC7H16S
Molecular Weight132.27 g/mol
Exact Mass132.10
IUPAC Name5-methylhexane-1-thiol
SMILESCC(C)CCCCS
InChIInChI=1S/C7H16S/c1-7(2)5-3-4-6-8/h7-8H,3-6H2,1-2H3
InChIKeyJWGZGHSIFGTAFU-UHFFFAOYSA-N
XLogP2.74
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.27
LogP ≤ 52.74
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'}

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Related Compounds

10-methylundecane-1-thiol
CID 18538216
2,22-dimethyltricosane
CID 58100191
2,9-dimethyldecane;2,11-dimethyldodecane;2,8-dimethylnonane;2,7-dimethyloctane;2,10-dimethylundecane
CID 161261647
nonane-1,8-dithiol
CID 151049978
tris(2,7-dimethyloctane);ethane;methane
CID 159869544
2,6,10,14,19,23-hexamethylhexacosane
CID 6428620
2,9,13-trimethylhexadecane
CID 123827297
10-amino-9-methyldecane-1-thiol
CID 87559449
5-ethylheptane-1-thiol
CID 141457634
5-sulfanylpentylsilyl 18-methylnonadecanoate
CID 150103943
2,6,10,15,19-pentamethylhenicosane
CID 6428617
2-methyl-6-propan-2-yloxyheptane
CID 158226475

Frequently Asked Questions

What is the IUPAC name of 5-methylhexane-1-thiol?
The IUPAC name of 5-methylhexane-1-thiol (CID 18699074) is 5-methylhexane-1-thiol.
What is the SMILES notation for 5-methylhexane-1-thiol?
The canonical SMILES for 5-methylhexane-1-thiol is CC(C)CCCCS.
What is the InChIKey of 5-methylhexane-1-thiol?
The InChIKey is JWGZGHSIFGTAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16S/c1-7(2)5-3-4-6-8/h7-8H,3-6H2,1-2H3.
What are the key properties of 5-methylhexane-1-thiol?
5-methylhexane-1-thiol has a molecular weight of 132.27 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylhexane-1-thiol is sourced from PubChem (CID 18699074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).