(3S)-3-sulfanylheptan-1-ol

C7H16OS — CID 86617942

IUPAC(3S)-3-sulfanylheptan-1-ol
SMILESCCCC[C@H](S)CCO
InChIInChI=1S/C7H16OS/c1-2-3-4-7(9)5-6-8/h7-9H,2-6H2,1H3/t7-/m0/s1
InChIKeyKXCJHOUHCZNWTF-ZETCQYMHSA-N
MW148.27 g/mol
LogP1.86
Rot. Bonds5

About (3S)-3-sulfanylheptan-1-ol

(3S)-3-sulfanylheptan-1-ol (PubChem CID 86617942) has the molecular formula C7H16OS and a molecular weight of 148.27 g/mol. Its IUPAC name is (3S)-3-sulfanylheptan-1-ol.

Molecular Properties

Compound Name(3S)-3-sulfanylheptan-1-ol
PubChem CID86617942
Molecular FormulaC7H16OS
Molecular Weight148.27 g/mol
Exact Mass148.09
IUPAC Name(3S)-3-sulfanylheptan-1-ol
SMILESCCCC[C@H](S)CCO
InChIInChI=1S/C7H16OS/c1-2-3-4-7(9)5-6-8/h7-9H,2-6H2,1H3/t7-/m0/s1
InChIKeyKXCJHOUHCZNWTF-ZETCQYMHSA-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': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

dodecane-6-thiol
CID 18757094
1,6-bis(sulfanyl)octane-1,8-diol
CID 139735028
5-sulfanylnonanoate
CID 20837855
5-sulfanylhexadecane-1,1-diol
CID 57290183
3-propylheptan-1-ol
CID 22492543
2-amino-5-sulfanylnonanoic acid
CID 141416596
pentane-1,1-dithiol
CID 21192276
2-aminotridecane-5-thiol
CID 90833565
8-hydroxy-6-sulfanyloctanoic acid
CID 58947895
tetratriacontane-1,17-dithiol
CID 57207387
3-butylundecan-1-ol
CID 13109026
3-butyldodecan-1-ol
CID 118576685

Frequently Asked Questions

What is the IUPAC name of (3S)-3-sulfanylheptan-1-ol?
The IUPAC name of (3S)-3-sulfanylheptan-1-ol (CID 86617942) is (3S)-3-sulfanylheptan-1-ol.
What is the SMILES notation for (3S)-3-sulfanylheptan-1-ol?
The canonical SMILES for (3S)-3-sulfanylheptan-1-ol is CCCC[C@H](S)CCO.
What is the InChIKey of (3S)-3-sulfanylheptan-1-ol?
The InChIKey is KXCJHOUHCZNWTF-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H16OS/c1-2-3-4-7(9)5-6-8/h7-9H,2-6H2,1H3/t7-/m0/s1.
What are the key properties of (3S)-3-sulfanylheptan-1-ol?
(3S)-3-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 (3S)-3-sulfanylheptan-1-ol is sourced from PubChem (CID 86617942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).