4-butoxy-1-methylsulfonylbutan-2-ol

C9H20O4S — CID 115001591

IUPAC4-butoxy-1-methylsulfonylbutan-2-ol
SMILESCCCCOCCC(O)CS(C)(=O)=O
InChIInChI=1S/C9H20O4S/c1-3-4-6-13-7-5-9(10)8-14(2,11)12/h9-10H,3-8H2,1-2H3
InChIKeyUVUHVVXBKFARGG-UHFFFAOYSA-N
MW224.32 g/mol
LogP0.60
Rot. Bonds8

About 4-butoxy-1-methylsulfonylbutan-2-ol

4-butoxy-1-methylsulfonylbutan-2-ol (PubChem CID 115001591) has the molecular formula C9H20O4S and a molecular weight of 224.32 g/mol. Its IUPAC name is 4-butoxy-1-methylsulfonylbutan-2-ol.

Molecular Properties

Compound Name4-butoxy-1-methylsulfonylbutan-2-ol
PubChem CID115001591
Molecular FormulaC9H20O4S
Molecular Weight224.32 g/mol
Exact Mass224.11
IUPAC Name4-butoxy-1-methylsulfonylbutan-2-ol
SMILESCCCCOCCC(O)CS(C)(=O)=O
InChIInChI=1S/C9H20O4S/c1-3-4-6-13-7-5-9(10)8-14(2,11)12/h9-10H,3-8H2,1-2H3
InChIKeyUVUHVVXBKFARGG-UHFFFAOYSA-N
XLogP0.60
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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1-(2-butoxyethoxy)-4-[4-(2-butoxyethoxy)-3-hydroxybutoxy]butan-2-ol
CID 91607283
4-butoxy-1-methylsulfanylbutan-2-ol
CID 114997320
1,4-dioctoxybutan-2-ol
CID 91047029
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1-amino-3-butoxypropan-1-ol
CID 57047625
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CID 105101770

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-1-methylsulfonylbutan-2-ol?
The IUPAC name of 4-butoxy-1-methylsulfonylbutan-2-ol (CID 115001591) is 4-butoxy-1-methylsulfonylbutan-2-ol.
What is the SMILES notation for 4-butoxy-1-methylsulfonylbutan-2-ol?
The canonical SMILES for 4-butoxy-1-methylsulfonylbutan-2-ol is CCCCOCCC(O)CS(C)(=O)=O.
What is the InChIKey of 4-butoxy-1-methylsulfonylbutan-2-ol?
The InChIKey is UVUHVVXBKFARGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O4S/c1-3-4-6-13-7-5-9(10)8-14(2,11)12/h9-10H,3-8H2,1-2H3.
What are the key properties of 4-butoxy-1-methylsulfonylbutan-2-ol?
4-butoxy-1-methylsulfonylbutan-2-ol has a molecular weight of 224.32 g/mol, XLogP of 0.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-1-methylsulfonylbutan-2-ol is sourced from PubChem (CID 115001591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).