3-sulfanylpentane-1,1-diol

C5H12O2S — CID 141214840

IUPAC3-sulfanylpentane-1,1-diol
SMILESCCC(S)CC(O)O
InChIInChI=1S/C5H12O2S/c1-2-4(8)3-5(6)7/h4-8H,2-3H2,1H3
InChIKeyZMEIDBUSSKQTIT-UHFFFAOYSA-N
MW136.22 g/mol
LogP0.40
Rot. Bonds3

About 3-sulfanylpentane-1,1-diol

3-sulfanylpentane-1,1-diol (PubChem CID 141214840) has the molecular formula C5H12O2S and a molecular weight of 136.22 g/mol. Its IUPAC name is 3-sulfanylpentane-1,1-diol.

Molecular Properties

Compound Name3-sulfanylpentane-1,1-diol
PubChem CID141214840
Molecular FormulaC5H12O2S
Molecular Weight136.22 g/mol
Exact Mass136.06
IUPAC Name3-sulfanylpentane-1,1-diol
SMILESCCC(S)CC(O)O
InChIInChI=1S/C5H12O2S/c1-2-4(8)3-5(6)7/h4-8H,2-3H2,1H3
InChIKeyZMEIDBUSSKQTIT-UHFFFAOYSA-N
XLogP0.40
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.22
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

3-Sulfanylpentan-1-ol
CID 480012
4-Sulfanylpentan-1-ol
CID 22764069
Thiopentol
CID 19989124
b-Mercaptopropandiol
CID 87794045
3-Mercaptohexanol-1-ol
CID 117873594
3-Mercapto-1-pentanol, (3R)-
CID 101140492
2-Methyl-3-sulfanylpentane-1,1-diol
CID 17800495
2-Sulfanylheptane-1,1-diol
CID 17994749
2-Sulfanylpentan-1-ol
CID 17994760
2-(Sulfanylmethyl)butane-1,1-diol
CID 19087041
2,5-Bis(sulfanyl)pentane-1,1-diol
CID 20070185
2,6-Bis(sulfanyl)hexane-1,1-diol
CID 20070189

Frequently Asked Questions

What is the IUPAC name of 3-sulfanylpentane-1,1-diol?
The IUPAC name of 3-sulfanylpentane-1,1-diol (CID 141214840) is 3-sulfanylpentane-1,1-diol.
What is the SMILES notation for 3-sulfanylpentane-1,1-diol?
The canonical SMILES for 3-sulfanylpentane-1,1-diol is CCC(S)CC(O)O.
What is the InChIKey of 3-sulfanylpentane-1,1-diol?
The InChIKey is ZMEIDBUSSKQTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O2S/c1-2-4(8)3-5(6)7/h4-8H,2-3H2,1H3.
What are the key properties of 3-sulfanylpentane-1,1-diol?
3-sulfanylpentane-1,1-diol has a molecular weight of 136.22 g/mol, XLogP of 0.40, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanylpentane-1,1-diol is sourced from PubChem (CID 141214840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).