3-(sulfanylmethyl)pentan-3-ol

C6H14OS — CID 54311594

IUPAC3-(sulfanylmethyl)pentan-3-ol
SMILESCCC(O)(CC)CS
InChIInChI=1S/C6H14OS/c1-3-6(7,4-2)5-8/h7-8H,3-5H2,1-2H3
InChIKeySLGYOUMXAQVPBA-UHFFFAOYSA-N
MW134.24 g/mol
LogP1.47
Rot. Bonds3

About 3-(sulfanylmethyl)pentan-3-ol

3-(sulfanylmethyl)pentan-3-ol (PubChem CID 54311594) has the molecular formula C6H14OS and a molecular weight of 134.24 g/mol. Its IUPAC name is 3-(sulfanylmethyl)pentan-3-ol.

Molecular Properties

Compound Name3-(sulfanylmethyl)pentan-3-ol
PubChem CID54311594
Molecular FormulaC6H14OS
Molecular Weight134.24 g/mol
Exact Mass134.08
IUPAC Name3-(sulfanylmethyl)pentan-3-ol
SMILESCCC(O)(CC)CS
InChIInChI=1S/C6H14OS/c1-3-6(7,4-2)5-8/h7-8H,3-5H2,1-2H3
InChIKeySLGYOUMXAQVPBA-UHFFFAOYSA-N
XLogP1.47
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.24
LogP ≤ 51.47
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

sodium;3-ethylpentan-3-ol;hydride
CID 174311267
azane;3-ethylhexan-3-ol;hydrochloride
CID 175147879
2,2-diethylbutane-1-thiol
CID 86158265
2,3-dimethyl-1,4-bis(sulfanyl)butane-2,3-diol
CID 58892166
3,5-diethylheptan-3-ol
CID 82929105
3-ethyl-1,1,1-trifluoropentan-3-ol
CID 89115603
1,2-bis(sulfanyl)ethane-1,1-diol
CID 150334955
1,4-bis(sulfanyl)butane-2,2,3,3-tetrol
CID 141179174
3-ethyl-3-hydroxypentanoic acid
CID 11513768
1,2,2-tribromobutane-1,1-diol
CID 118275929
4-ethyl-7,7-dimethyloctan-4-ol
CID 59856312
9-ethylheptadecan-9-ol
CID 86166082

Frequently Asked Questions

What is the IUPAC name of 3-(sulfanylmethyl)pentan-3-ol?
The IUPAC name of 3-(sulfanylmethyl)pentan-3-ol (CID 54311594) is 3-(sulfanylmethyl)pentan-3-ol.
What is the SMILES notation for 3-(sulfanylmethyl)pentan-3-ol?
The canonical SMILES for 3-(sulfanylmethyl)pentan-3-ol is CCC(O)(CC)CS.
What is the InChIKey of 3-(sulfanylmethyl)pentan-3-ol?
The InChIKey is SLGYOUMXAQVPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14OS/c1-3-6(7,4-2)5-8/h7-8H,3-5H2,1-2H3.
What are the key properties of 3-(sulfanylmethyl)pentan-3-ol?
3-(sulfanylmethyl)pentan-3-ol has a molecular weight of 134.24 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(sulfanylmethyl)pentan-3-ol is sourced from PubChem (CID 54311594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).