2-(sulfanylmethyl)butane-1,1-diol

C5H12O2S — CID 19087041

IUPAC2-(sulfanylmethyl)butane-1,1-diol
SMILESCCC(CS)C(O)O
InChIInChI=1S/C5H12O2S/c1-2-4(3-8)5(6)7/h4-8H,2-3H2,1H3
InChIKeyMEIJSJPFSCVFPW-UHFFFAOYSA-N
MW136.22 g/mol
LogP0.25
Rot. Bonds3

About 2-(sulfanylmethyl)butane-1,1-diol

2-(sulfanylmethyl)butane-1,1-diol (PubChem CID 19087041) has the molecular formula C5H12O2S and a molecular weight of 136.22 g/mol. Its IUPAC name is 2-(sulfanylmethyl)butane-1,1-diol.

Molecular Properties

Compound Name2-(sulfanylmethyl)butane-1,1-diol
PubChem CID19087041
Molecular FormulaC5H12O2S
Molecular Weight136.22 g/mol
Exact Mass136.06
IUPAC Name2-(sulfanylmethyl)butane-1,1-diol
SMILESCCC(CS)C(O)O
InChIInChI=1S/C5H12O2S/c1-2-4(3-8)5(6)7/h4-8H,2-3H2,1H3
InChIKeyMEIJSJPFSCVFPW-UHFFFAOYSA-N
XLogP0.25
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 ≤ 50.25
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-Mercapto-2-methyl-1-butanol
CID 6430892
3-Methyl-2-sulfanylbutan-1-ol
CID 14249191
Gosspyl acetate
CID 22327742
3-Mercapto-2-ethylpropanol
CID 6430891
2-Methyl-3-sulfanyl-butan-1-ol, (2R,3R)-
CID 9793745
(2R,3S)-2-Methyl-3-sulfanyl-butan-1-ol
CID 10154043
2-Methyl-3-sulfanyl-butan-1-ol, (2S,3R)-
CID 10197674
2-Methyl-3-sulfanyl-butan-1-ol, (2S,3S)-
CID 10219423
(2R)-2-Mercapto-3-methyl-1-butanol
CID 14249192
RP99GC2ZB2
CID 92978932
2-Methyl-3-sulfanylpentane-1,1-diol
CID 17800495
3-Methyl-1-sulfanylbutan-1-ol
CID 20271465

Frequently Asked Questions

What is the IUPAC name of 2-(sulfanylmethyl)butane-1,1-diol?
The IUPAC name of 2-(sulfanylmethyl)butane-1,1-diol (CID 19087041) is 2-(sulfanylmethyl)butane-1,1-diol.
What is the SMILES notation for 2-(sulfanylmethyl)butane-1,1-diol?
The canonical SMILES for 2-(sulfanylmethyl)butane-1,1-diol is CCC(CS)C(O)O.
What is the InChIKey of 2-(sulfanylmethyl)butane-1,1-diol?
The InChIKey is MEIJSJPFSCVFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O2S/c1-2-4(3-8)5(6)7/h4-8H,2-3H2,1H3.
What are the key properties of 2-(sulfanylmethyl)butane-1,1-diol?
2-(sulfanylmethyl)butane-1,1-diol has a molecular weight of 136.22 g/mol, XLogP of 0.25, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(sulfanylmethyl)butane-1,1-diol is sourced from PubChem (CID 19087041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).