heptane-2-thiol

C7H16S — CID 522071

IUPACheptane-2-thiol
SMILESCCCCCC(C)S
InChIInChI=1S/C7H16S/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3
InChIKeyDAZNOIJJVKASGS-UHFFFAOYSA-N
MW132.27 g/mol
LogP2.88
Rot. Bonds4

About heptane-2-thiol

heptane-2-thiol (PubChem CID 522071) has the molecular formula C7H16S and a molecular weight of 132.27 g/mol. Its IUPAC name is heptane-2-thiol.

Molecular Properties

Compound Nameheptane-2-thiol
PubChem CID522071
Molecular FormulaC7H16S
Molecular Weight132.27 g/mol
Exact Mass132.10
IUPAC Nameheptane-2-thiol
SMILESCCCCCC(C)S
InChIInChI=1S/C7H16S/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3
InChIKeyDAZNOIJJVKASGS-UHFFFAOYSA-N
XLogP2.88
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 ≤ 52.88
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

1-Octanethiol
CID 8144
1-Dodecanethiol
CID 8195
1-Hexanethiol
CID 8106
1-Heptanethiol
CID 15422
1-Decanethiol
CID 8917
1-Tetradecanethiol
CID 64677
1-Tridecanethiol
CID 29634
1-Nonanethiol
CID 15077
1-Undecanethiol
CID 62570
Pentadecane-1-thiol
CID 91373
Dodecane-2-thiol
CID 85731
3-Hexanethiol
CID 102661

Frequently Asked Questions

What is the IUPAC name of heptane-2-thiol?
The IUPAC name of heptane-2-thiol (CID 522071) is heptane-2-thiol.
What is the SMILES notation for heptane-2-thiol?
The canonical SMILES for heptane-2-thiol is CCCCCC(C)S.
What is the InChIKey of heptane-2-thiol?
The InChIKey is DAZNOIJJVKASGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16S/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3.
What are the key properties of heptane-2-thiol?
heptane-2-thiol has a molecular weight of 132.27 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for heptane-2-thiol is sourced from PubChem (CID 522071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).