4-sulfanylheptan-2-ol

C7H16OS — CID 78113334

IUPAC4-sulfanylheptan-2-ol
SMILESCCCC(S)CC(C)O
InChIInChI=1S/C7H16OS/c1-3-4-7(9)5-6(2)8/h6-9H,3-5H2,1-2H3
InChIKeySWMAFCJRQBAZLB-UHFFFAOYSA-N
MW148.27 g/mol
LogP1.86
Rot. Bonds4

About 4-sulfanylheptan-2-ol

4-sulfanylheptan-2-ol (PubChem CID 78113334) has the molecular formula C7H16OS and a molecular weight of 148.27 g/mol. Its IUPAC name is 4-sulfanylheptan-2-ol.

Molecular Properties

Compound Name4-sulfanylheptan-2-ol
PubChem CID78113334
Molecular FormulaC7H16OS
Molecular Weight148.27 g/mol
Exact Mass148.09
IUPAC Name4-sulfanylheptan-2-ol
SMILESCCCC(S)CC(C)O
InChIInChI=1S/C7H16OS/c1-3-4-7(9)5-6(2)8/h6-9H,3-5H2,1-2H3
InChIKeySWMAFCJRQBAZLB-UHFFFAOYSA-N
XLogP1.86
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
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': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-sulfanylheptan-2-ol?
The IUPAC name of 4-sulfanylheptan-2-ol (CID 78113334) is 4-sulfanylheptan-2-ol.
What is the SMILES notation for 4-sulfanylheptan-2-ol?
The canonical SMILES for 4-sulfanylheptan-2-ol is CCCC(S)CC(C)O.
What is the InChIKey of 4-sulfanylheptan-2-ol?
The InChIKey is SWMAFCJRQBAZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16OS/c1-3-4-7(9)5-6(2)8/h6-9H,3-5H2,1-2H3.
What are the key properties of 4-sulfanylheptan-2-ol?
4-sulfanylheptan-2-ol has a molecular weight of 148.27 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfanylheptan-2-ol is sourced from PubChem (CID 78113334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).