4-ethylsulfonyl-1-(thian-2-yl)butan-1-ol

C11H22O3S2 — CID 80622681

IUPAC4-ethylsulfonyl-1-(thian-2-yl)butan-1-ol
SMILESCCS(=O)(=O)CCCC(O)C1CCCCS1
InChIInChI=1S/C11H22O3S2/c1-2-16(13,14)9-5-6-10(12)11-7-3-4-8-15-11/h10-12H,2-9H2,1H3
InChIKeyOWKUJLBWRVDTPH-UHFFFAOYSA-N
MW266.43 g/mol
LogP1.85
Rot. Bonds6

About 4-ethylsulfonyl-1-(thian-2-yl)butan-1-ol

4-ethylsulfonyl-1-(thian-2-yl)butan-1-ol (PubChem CID 80622681) has the molecular formula C11H22O3S2 and a molecular weight of 266.43 g/mol. Its IUPAC name is 4-ethylsulfonyl-1-(thian-2-yl)butan-1-ol.

Molecular Properties

Compound Name4-ethylsulfonyl-1-(thian-2-yl)butan-1-ol
PubChem CID80622681
Molecular FormulaC11H22O3S2
Molecular Weight266.43 g/mol
Exact Mass266.10
IUPAC Name4-ethylsulfonyl-1-(thian-2-yl)butan-1-ol
SMILESCCS(=O)(=O)CCCC(O)C1CCCCS1
InChIInChI=1S/C11H22O3S2/c1-2-16(13,14)9-5-6-10(12)11-7-3-4-8-15-11/h10-12H,2-9H2,1H3
InChIKeyOWKUJLBWRVDTPH-UHFFFAOYSA-N
XLogP1.85
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.43
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-1-(thian-2-yl)butan-1-ol?
The IUPAC name of 4-ethylsulfonyl-1-(thian-2-yl)butan-1-ol (CID 80622681) is 4-ethylsulfonyl-1-(thian-2-yl)butan-1-ol.
What is the SMILES notation for 4-ethylsulfonyl-1-(thian-2-yl)butan-1-ol?
The canonical SMILES for 4-ethylsulfonyl-1-(thian-2-yl)butan-1-ol is CCS(=O)(=O)CCCC(O)C1CCCCS1.
What is the InChIKey of 4-ethylsulfonyl-1-(thian-2-yl)butan-1-ol?
The InChIKey is OWKUJLBWRVDTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3S2/c1-2-16(13,14)9-5-6-10(12)11-7-3-4-8-15-11/h10-12H,2-9H2,1H3.
What are the key properties of 4-ethylsulfonyl-1-(thian-2-yl)butan-1-ol?
4-ethylsulfonyl-1-(thian-2-yl)butan-1-ol has a molecular weight of 266.43 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-1-(thian-2-yl)butan-1-ol is sourced from PubChem (CID 80622681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).