1,1,1-tris(sulfanyl)pentan-2-ol

C5H12OS3 — CID 89422336

IUPAC1,1,1-tris(sulfanyl)pentan-2-ol
SMILESCCCC(O)C(S)(S)S
InChIInChI=1S/C5H12OS3/c1-2-3-4(6)5(7,8)9/h4,6-9H,2-3H2,1H3
InChIKeySLROTZOOVUMTIE-UHFFFAOYSA-N
MW184.35 g/mol
LogP1.59
Rot. Bonds3

About 1,1,1-tris(sulfanyl)pentan-2-ol

1,1,1-tris(sulfanyl)pentan-2-ol (PubChem CID 89422336) has the molecular formula C5H12OS3 and a molecular weight of 184.35 g/mol. Its IUPAC name is 1,1,1-tris(sulfanyl)pentan-2-ol.

Molecular Properties

Compound Name1,1,1-tris(sulfanyl)pentan-2-ol
PubChem CID89422336
Molecular FormulaC5H12OS3
Molecular Weight184.35 g/mol
Exact Mass184.01
IUPAC Name1,1,1-tris(sulfanyl)pentan-2-ol
SMILESCCCC(O)C(S)(S)S
InChIInChI=1S/C5H12OS3/c1-2-3-4(6)5(7,8)9/h4,6-9H,2-3H2,1H3
InChIKeySLROTZOOVUMTIE-UHFFFAOYSA-N
XLogP1.59
TPSA20.23 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.35
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3R)-2,2-dimethylhexan-3-ol
CID 7004855
(2R)-1,1,1-trifluoropentan-2-ol
CID 13299815
2-chloro-2-methylhexan-3-ol
CID 130124789
(3-hydroxy-2-methylhexan-2-yl)phosphonic acid
CID 174829705
6,6,6-tris(sulfanyl)hexane-1,5-diol
CID 89422514
2-hydroxypentane-1,1,1-tricarboxylic acid
CID 175083274
1,1,2,2-tetrachlorohexan-3-ol
CID 71360035
2,2-diethylhexane-1,3-diol
CID 19373836
4,4-diethyloctane-3,5-diol
CID 67160941
(3S)-3-hydroxy-2,2-dimethylhexanoic acid
CID 45380205
(3R)-3-hydroxy-2,2-dimethylhexanoic acid
CID 45380206
butane;bis(1-sulfanylbutan-1-ol)
CID 88805190

Frequently Asked Questions

What is the IUPAC name of 1,1,1-tris(sulfanyl)pentan-2-ol?
The IUPAC name of 1,1,1-tris(sulfanyl)pentan-2-ol (CID 89422336) is 1,1,1-tris(sulfanyl)pentan-2-ol.
What is the SMILES notation for 1,1,1-tris(sulfanyl)pentan-2-ol?
The canonical SMILES for 1,1,1-tris(sulfanyl)pentan-2-ol is CCCC(O)C(S)(S)S.
What is the InChIKey of 1,1,1-tris(sulfanyl)pentan-2-ol?
The InChIKey is SLROTZOOVUMTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12OS3/c1-2-3-4(6)5(7,8)9/h4,6-9H,2-3H2,1H3.
What are the key properties of 1,1,1-tris(sulfanyl)pentan-2-ol?
1,1,1-tris(sulfanyl)pentan-2-ol has a molecular weight of 184.35 g/mol, XLogP of 1.59, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-tris(sulfanyl)pentan-2-ol is sourced from PubChem (CID 89422336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).