4-methylsulfonylbutan-1-ol

C5H12O3S — CID 23028605

IUPAC4-methylsulfonylbutan-1-ol
SMILESCS(=O)(=O)CCCCO
InChIInChI=1S/C5H12O3S/c1-9(7,8)5-3-2-4-6/h6H,2-5H2,1H3
InChIKeyYUSVCVRGEYRMCK-UHFFFAOYSA-N
MW152.21 g/mol
LogP-0.20
Rot. Bonds4

About 4-methylsulfonylbutan-1-ol

4-methylsulfonylbutan-1-ol (PubChem CID 23028605) has the molecular formula C5H12O3S and a molecular weight of 152.21 g/mol. Its IUPAC name is 4-methylsulfonylbutan-1-ol.

Molecular Properties

Compound Name4-methylsulfonylbutan-1-ol
PubChem CID23028605
Molecular FormulaC5H12O3S
Molecular Weight152.21 g/mol
Exact Mass152.05
IUPAC Name4-methylsulfonylbutan-1-ol
SMILESCS(=O)(=O)CCCCO
InChIInChI=1S/C5H12O3S/c1-9(7,8)5-3-2-4-6/h6H,2-5H2,1H3
InChIKeyYUSVCVRGEYRMCK-UHFFFAOYSA-N
XLogP-0.20
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.21
LogP ≤ 5-0.20
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 4-methylsulfonylbutan-1-ol?
The IUPAC name of 4-methylsulfonylbutan-1-ol (CID 23028605) is 4-methylsulfonylbutan-1-ol.
What is the SMILES notation for 4-methylsulfonylbutan-1-ol?
The canonical SMILES for 4-methylsulfonylbutan-1-ol is CS(=O)(=O)CCCCO.
What is the InChIKey of 4-methylsulfonylbutan-1-ol?
The InChIKey is YUSVCVRGEYRMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O3S/c1-9(7,8)5-3-2-4-6/h6H,2-5H2,1H3.
What are the key properties of 4-methylsulfonylbutan-1-ol?
4-methylsulfonylbutan-1-ol has a molecular weight of 152.21 g/mol, XLogP of -0.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonylbutan-1-ol is sourced from PubChem (CID 23028605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).