3-methylsulfinylbutan-2-ol

C5H12O2S — CID 13461385

IUPAC3-methylsulfinylbutan-2-ol
SMILESCC(O)C(C)S(C)=O
InChIInChI=1S/C5H12O2S/c1-4(6)5(2)8(3)7/h4-6H,1-3H3
InChIKeyDRAVITLGSLPVSK-UHFFFAOYSA-N
MW136.22 g/mol
LogP0.13
Rot. Bonds2

About 3-methylsulfinylbutan-2-ol

3-methylsulfinylbutan-2-ol (PubChem CID 13461385) has the molecular formula C5H12O2S and a molecular weight of 136.22 g/mol. Its IUPAC name is 3-methylsulfinylbutan-2-ol.

Molecular Properties

Compound Name3-methylsulfinylbutan-2-ol
PubChem CID13461385
Molecular FormulaC5H12O2S
Molecular Weight136.22 g/mol
Exact Mass136.06
IUPAC Name3-methylsulfinylbutan-2-ol
SMILESCC(O)C(C)S(C)=O
InChIInChI=1S/C5H12O2S/c1-4(6)5(2)8(3)7/h4-6H,1-3H3
InChIKeyDRAVITLGSLPVSK-UHFFFAOYSA-N
XLogP0.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.22
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-ethenylsulfinylbutan-2-ol
CID 13291398
propan-2-ol;sulfur trioxide
CID 174853571
(2R,3R)-3-[(R)-2-chloroethylsulfinyl]butan-2-ol
CID 13291396
(2R,3R)-butane-2,3-diol;(2R,3S)-butane-2,3-diol
CID 161487042
3-hydroxybutan-2-ylazanium
CID 74652589
hydrogen peroxide;methylsulfinylmethane
CID 175320935
butane-2,3-diol;propan-2-ol
CID 88653918
dibromoruthenium;methylsulfinylmethane
CID 15792891
gold;platinum;pentakis(propan-2-ol)
CID 171063749
[methyl(oxo)-λ6-sulfanylidyne]methanol
CID 143718873
butane-2,3-diol;dioxoosmium
CID 58655346
methylsulfinylmethane
CID 21183497

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfinylbutan-2-ol?
The IUPAC name of 3-methylsulfinylbutan-2-ol (CID 13461385) is 3-methylsulfinylbutan-2-ol.
What is the SMILES notation for 3-methylsulfinylbutan-2-ol?
The canonical SMILES for 3-methylsulfinylbutan-2-ol is CC(O)C(C)S(C)=O.
What is the InChIKey of 3-methylsulfinylbutan-2-ol?
The InChIKey is DRAVITLGSLPVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O2S/c1-4(6)5(2)8(3)7/h4-6H,1-3H3.
What are the key properties of 3-methylsulfinylbutan-2-ol?
3-methylsulfinylbutan-2-ol has a molecular weight of 136.22 g/mol, XLogP of 0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfinylbutan-2-ol is sourced from PubChem (CID 13461385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).