2-butylsulfanyl-3-butylsulfinylpropan-1-ol

C11H24O2S2 — CID 13284990

IUPAC2-butylsulfanyl-3-butylsulfinylpropan-1-ol
SMILESCCCCSC(CO)CS(=O)CCCC
InChIInChI=1S/C11H24O2S2/c1-3-5-7-14-11(9-12)10-15(13)8-6-4-2/h11-12H,3-10H2,1-2H3
InChIKeyKTQWKGOLZYCAHZ-UHFFFAOYSA-N
MW252.44 g/mol
LogP2.43
Rot. Bonds10

About 2-butylsulfanyl-3-butylsulfinylpropan-1-ol

2-butylsulfanyl-3-butylsulfinylpropan-1-ol (PubChem CID 13284990) has the molecular formula C11H24O2S2 and a molecular weight of 252.44 g/mol. Its IUPAC name is 2-butylsulfanyl-3-butylsulfinylpropan-1-ol.

Molecular Properties

Compound Name2-butylsulfanyl-3-butylsulfinylpropan-1-ol
PubChem CID13284990
Molecular FormulaC11H24O2S2
Molecular Weight252.44 g/mol
Exact Mass252.12
IUPAC Name2-butylsulfanyl-3-butylsulfinylpropan-1-ol
SMILESCCCCSC(CO)CS(=O)CCCC
InChIInChI=1S/C11H24O2S2/c1-3-5-7-14-11(9-12)10-15(13)8-6-4-2/h11-12H,3-10H2,1-2H3
InChIKeyKTQWKGOLZYCAHZ-UHFFFAOYSA-N
XLogP2.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.44
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-3-butylsulfinylpropan-1-ol?
The IUPAC name of 2-butylsulfanyl-3-butylsulfinylpropan-1-ol (CID 13284990) is 2-butylsulfanyl-3-butylsulfinylpropan-1-ol.
What is the SMILES notation for 2-butylsulfanyl-3-butylsulfinylpropan-1-ol?
The canonical SMILES for 2-butylsulfanyl-3-butylsulfinylpropan-1-ol is CCCCSC(CO)CS(=O)CCCC.
What is the InChIKey of 2-butylsulfanyl-3-butylsulfinylpropan-1-ol?
The InChIKey is KTQWKGOLZYCAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24O2S2/c1-3-5-7-14-11(9-12)10-15(13)8-6-4-2/h11-12H,3-10H2,1-2H3.
What are the key properties of 2-butylsulfanyl-3-butylsulfinylpropan-1-ol?
2-butylsulfanyl-3-butylsulfinylpropan-1-ol has a molecular weight of 252.44 g/mol, XLogP of 2.43, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-3-butylsulfinylpropan-1-ol is sourced from PubChem (CID 13284990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).