1-methylsulfinylbutane

C5H12OS — CID 533669

IUPAC1-methylsulfinylbutane
SMILESCCCCS(C)=O
InChIInChI=1S/C5H12OS/c1-3-4-5-7(2)6/h3-5H2,1-2H3
InChIKeyQPKGDTBMWSPKDT-UHFFFAOYSA-N
MW120.22 g/mol
LogP1.16
Rot. Bonds3

About 1-methylsulfinylbutane

1-methylsulfinylbutane (PubChem CID 533669) has the molecular formula C5H12OS and a molecular weight of 120.22 g/mol. Its IUPAC name is 1-methylsulfinylbutane.

Molecular Properties

Compound Name1-methylsulfinylbutane
PubChem CID533669
Molecular FormulaC5H12OS
Molecular Weight120.22 g/mol
Exact Mass120.06
IUPAC Name1-methylsulfinylbutane
SMILESCCCCS(C)=O
InChIInChI=1S/C5H12OS/c1-3-4-5-7(2)6/h3-5H2,1-2H3
InChIKeyQPKGDTBMWSPKDT-UHFFFAOYSA-N
XLogP1.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.22
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-methylsulfinylbutane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Diethyl sulfoxide
CID 6263
Dibutyl sulfoxide
CID 16568
1,1'-Sulfinylbis(propane)
CID 20252
Isopropyl sulfoxide
CID 16645
Methyl propyl sulfone
CID 121250
Ethane, (methylsulfinyl)-
CID 121148
Methyl 1-(methylsulfinyl)propyl disulfide
CID 14704626
tert-Butyl ethyl sulfoxide
CID 141207
Butane, 3-methyl-1-(methylsulfinyl)-
CID 143316
i-Butylmethylsulfoxide
CID 12176490
Methyl propyl sulfoxide
CID 123336
Butane, 1-(methylsulfonyl)-
CID 139046

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfinylbutane?
The IUPAC name of 1-methylsulfinylbutane (CID 533669) is 1-methylsulfinylbutane.
What is the SMILES notation for 1-methylsulfinylbutane?
The canonical SMILES for 1-methylsulfinylbutane is CCCCS(C)=O.
What is the InChIKey of 1-methylsulfinylbutane?
The InChIKey is QPKGDTBMWSPKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12OS/c1-3-4-5-7(2)6/h3-5H2,1-2H3.
What are the key properties of 1-methylsulfinylbutane?
1-methylsulfinylbutane has a molecular weight of 120.22 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfinylbutane is sourced from PubChem (CID 533669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).