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

C10H20O3S2 — CID 80621749

IUPAC4-methylsulfonyl-1-(thian-2-yl)butan-1-ol
SMILESCS(=O)(=O)CCCC(O)C1CCCCS1
InChIInChI=1S/C10H20O3S2/c1-15(12,13)8-4-5-9(11)10-6-2-3-7-14-10/h9-11H,2-8H2,1H3
InChIKeyYXEAJFWUPNDTTJ-UHFFFAOYSA-N
MW252.40 g/mol
LogP1.46
Rot. Bonds5

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

4-methylsulfonyl-1-(thian-2-yl)butan-1-ol (PubChem CID 80621749) has the molecular formula C10H20O3S2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 4-methylsulfonyl-1-(thian-2-yl)butan-1-ol.

Molecular Properties

Compound Name4-methylsulfonyl-1-(thian-2-yl)butan-1-ol
PubChem CID80621749
Molecular FormulaC10H20O3S2
Molecular Weight252.40 g/mol
Exact Mass252.09
IUPAC Name4-methylsulfonyl-1-(thian-2-yl)butan-1-ol
SMILESCS(=O)(=O)CCCC(O)C1CCCCS1
InChIInChI=1S/C10H20O3S2/c1-15(12,13)8-4-5-9(11)10-6-2-3-7-14-10/h9-11H,2-8H2,1H3
InChIKeyYXEAJFWUPNDTTJ-UHFFFAOYSA-N
XLogP1.46
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-1-(thian-2-yl)butan-1-ol?
The IUPAC name of 4-methylsulfonyl-1-(thian-2-yl)butan-1-ol (CID 80621749) is 4-methylsulfonyl-1-(thian-2-yl)butan-1-ol.
What is the SMILES notation for 4-methylsulfonyl-1-(thian-2-yl)butan-1-ol?
The canonical SMILES for 4-methylsulfonyl-1-(thian-2-yl)butan-1-ol is CS(=O)(=O)CCCC(O)C1CCCCS1.
What is the InChIKey of 4-methylsulfonyl-1-(thian-2-yl)butan-1-ol?
The InChIKey is YXEAJFWUPNDTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3S2/c1-15(12,13)8-4-5-9(11)10-6-2-3-7-14-10/h9-11H,2-8H2,1H3.
What are the key properties of 4-methylsulfonyl-1-(thian-2-yl)butan-1-ol?
4-methylsulfonyl-1-(thian-2-yl)butan-1-ol has a molecular weight of 252.40 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-1-(thian-2-yl)butan-1-ol is sourced from PubChem (CID 80621749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).