2-sulfanylheptan-4-ol

C7H16OS — CID 122423543

IUPAC2-sulfanylheptan-4-ol
SMILESCCCC(O)CC(C)S
InChIInChI=1S/C7H16OS/c1-3-4-7(8)5-6(2)9/h6-9H,3-5H2,1-2H3
InChIKeyWCMYMGMOAOAROK-UHFFFAOYSA-N
MW148.27 g/mol
LogP1.86
Rot. Bonds4

About 2-sulfanylheptan-4-ol

2-sulfanylheptan-4-ol (PubChem CID 122423543) has the molecular formula C7H16OS and a molecular weight of 148.27 g/mol. Its IUPAC name is 2-sulfanylheptan-4-ol.

Molecular Properties

Compound Name2-sulfanylheptan-4-ol
PubChem CID122423543
Molecular FormulaC7H16OS
Molecular Weight148.27 g/mol
Exact Mass148.09
IUPAC Name2-sulfanylheptan-4-ol
SMILESCCCC(O)CC(C)S
InChIInChI=1S/C7H16OS/c1-3-4-7(8)5-6(2)9/h6-9H,3-5H2,1-2H3
InChIKeyWCMYMGMOAOAROK-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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Related Compounds

3-Mercaptoheptanol
CID 6430894
1-Mercapto-3-pentanol
CID 11332452
1-Sulfanyldecan-2-ol
CID 12963327
Mercaptoheptanol
CID 10441848
beta-Mercaptoheptanol
CID 23045881
1-Mercapto-2-pentanol
CID 23431529
4-Sulfanylheptan-2-ol
CID 78113334
Dithio-3-hexanol
CID 129847456
1-Mercaptododecan-2-ol
CID 89360
1-Mercaptotetradecan-2-ol
CID 117292
5-Mercaptohexan-3-ol
CID 6430707
4-Mercaptononan-2-ol
CID 6430889

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylheptan-4-ol?
The IUPAC name of 2-sulfanylheptan-4-ol (CID 122423543) is 2-sulfanylheptan-4-ol.
What is the SMILES notation for 2-sulfanylheptan-4-ol?
The canonical SMILES for 2-sulfanylheptan-4-ol is CCCC(O)CC(C)S.
What is the InChIKey of 2-sulfanylheptan-4-ol?
The InChIKey is WCMYMGMOAOAROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16OS/c1-3-4-7(8)5-6(2)9/h6-9H,3-5H2,1-2H3.
What are the key properties of 2-sulfanylheptan-4-ol?
2-sulfanylheptan-4-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 2-sulfanylheptan-4-ol is sourced from PubChem (CID 122423543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).