1-sulfanyl-3-(sulfanylmethyl)pentan-2-ol

C6H14OS2 — CID 155461515

IUPAC1-sulfanyl-3-(sulfanylmethyl)pentan-2-ol
SMILESCCC(CS)C(O)CS
InChIInChI=1S/C6H14OS2/c1-2-5(3-8)6(7)4-9/h5-9H,2-4H2,1H3
InChIKeyVUTFJVJFMJOGKO-UHFFFAOYSA-N
MW166.31 g/mol
LogP1.23
Rot. Bonds4

About 1-sulfanyl-3-(sulfanylmethyl)pentan-2-ol

1-sulfanyl-3-(sulfanylmethyl)pentan-2-ol (PubChem CID 155461515) has the molecular formula C6H14OS2 and a molecular weight of 166.31 g/mol. Its IUPAC name is 1-sulfanyl-3-(sulfanylmethyl)pentan-2-ol.

Molecular Properties

Compound Name1-sulfanyl-3-(sulfanylmethyl)pentan-2-ol
PubChem CID155461515
Molecular FormulaC6H14OS2
Molecular Weight166.31 g/mol
Exact Mass166.05
IUPAC Name1-sulfanyl-3-(sulfanylmethyl)pentan-2-ol
SMILESCCC(CS)C(O)CS
InChIInChI=1S/C6H14OS2/c1-2-5(3-8)6(7)4-9/h5-9H,2-4H2,1H3
InChIKeyVUTFJVJFMJOGKO-UHFFFAOYSA-N
XLogP1.23
TPSA20.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.31
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-1,4-bis(sulfanyl)butane-2,3-diol;sulfane
CID 90205919
CID 172754497
CID 172754497
ethane;4-ethylhexan-3-ol
CID 142939598
2-ethyl-5-sulfanylpentane-1,3-diol
CID 57078966
(2S,3R,4S,5R)-1,6-bis(sulfanyl)hexane-2,3,4,5-tetrol
CID 3053653
(2S,3S)-1,4-bis(sulfanyl)butane-2,3-diol;2,3-bis(sulfanyl)propan-1-ol;propane-1,1-dithiol
CID 160633618
2-ethyl-3-(2-sulfanylethylsulfanylmethyl)butane-1,4-dithiol
CID 129044926
(2R,3R,4R,5R)-1,3,4,6-tetrakis(sulfanyl)hexane-2,5-diol
CID 119097548
4-ethylhexane-1,3-diol
CID 57229845
5-ethylheptane-2,4-diol
CID 87867419
(4R)-3-ethyl-4-methylhexane
CID 59954491
(2R,3R)-4-sulfanylbutane-1,2,3-triol
CID 20617781

Frequently Asked Questions

What is the IUPAC name of 1-sulfanyl-3-(sulfanylmethyl)pentan-2-ol?
The IUPAC name of 1-sulfanyl-3-(sulfanylmethyl)pentan-2-ol (CID 155461515) is 1-sulfanyl-3-(sulfanylmethyl)pentan-2-ol.
What is the SMILES notation for 1-sulfanyl-3-(sulfanylmethyl)pentan-2-ol?
The canonical SMILES for 1-sulfanyl-3-(sulfanylmethyl)pentan-2-ol is CCC(CS)C(O)CS.
What is the InChIKey of 1-sulfanyl-3-(sulfanylmethyl)pentan-2-ol?
The InChIKey is VUTFJVJFMJOGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14OS2/c1-2-5(3-8)6(7)4-9/h5-9H,2-4H2,1H3.
What are the key properties of 1-sulfanyl-3-(sulfanylmethyl)pentan-2-ol?
1-sulfanyl-3-(sulfanylmethyl)pentan-2-ol has a molecular weight of 166.31 g/mol, XLogP of 1.23, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-sulfanyl-3-(sulfanylmethyl)pentan-2-ol is sourced from PubChem (CID 155461515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).