2-sulfanylheptan-1-ol

C7H16OS — CID 23045881

IUPAC2-sulfanylheptan-1-ol
SMILESCCCCCC(S)CO
InChIInChI=1S/C7H16OS/c1-2-3-4-5-7(9)6-8/h7-9H,2-6H2,1H3
InChIKeyQJZGKQAPMIYSDY-UHFFFAOYSA-N
MW148.27 g/mol
LogP1.86
Rot. Bonds5

About 2-sulfanylheptan-1-ol

2-sulfanylheptan-1-ol (PubChem CID 23045881) has the molecular formula C7H16OS and a molecular weight of 148.27 g/mol. Its IUPAC name is 2-sulfanylheptan-1-ol.

Molecular Properties

Compound Name2-sulfanylheptan-1-ol
PubChem CID23045881
Molecular FormulaC7H16OS
Molecular Weight148.27 g/mol
Exact Mass148.09
IUPAC Name2-sulfanylheptan-1-ol
SMILESCCCCCC(S)CO
InChIInChI=1S/C7H16OS/c1-2-3-4-5-7(9)6-8/h7-9H,2-6H2,1H3
InChIKeyQJZGKQAPMIYSDY-UHFFFAOYSA-N
XLogP1.86
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.27
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-sulfanylheptan-1-ol?
The IUPAC name of 2-sulfanylheptan-1-ol (CID 23045881) is 2-sulfanylheptan-1-ol.
What is the SMILES notation for 2-sulfanylheptan-1-ol?
The canonical SMILES for 2-sulfanylheptan-1-ol is CCCCCC(S)CO.
What is the InChIKey of 2-sulfanylheptan-1-ol?
The InChIKey is QJZGKQAPMIYSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16OS/c1-2-3-4-5-7(9)6-8/h7-9H,2-6H2,1H3.
What are the key properties of 2-sulfanylheptan-1-ol?
2-sulfanylheptan-1-ol has a molecular weight of 148.27 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylheptan-1-ol is sourced from PubChem (CID 23045881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).