3-methylsulfonyl-1-(thian-2-yl)propan-1-ol

C9H18O3S2 — CID 80621636

IUPAC3-methylsulfonyl-1-(thian-2-yl)propan-1-ol
SMILESCS(=O)(=O)CCC(O)C1CCCCS1
InChIInChI=1S/C9H18O3S2/c1-14(11,12)7-5-8(10)9-4-2-3-6-13-9/h8-10H,2-7H2,1H3
InChIKeyYLSKUQRIBKLYEF-UHFFFAOYSA-N
MW238.37 g/mol
LogP1.07
Rot. Bonds4

About 3-methylsulfonyl-1-(thian-2-yl)propan-1-ol

3-methylsulfonyl-1-(thian-2-yl)propan-1-ol (PubChem CID 80621636) has the molecular formula C9H18O3S2 and a molecular weight of 238.37 g/mol. Its IUPAC name is 3-methylsulfonyl-1-(thian-2-yl)propan-1-ol.

Molecular Properties

Compound Name3-methylsulfonyl-1-(thian-2-yl)propan-1-ol
PubChem CID80621636
Molecular FormulaC9H18O3S2
Molecular Weight238.37 g/mol
Exact Mass238.07
IUPAC Name3-methylsulfonyl-1-(thian-2-yl)propan-1-ol
SMILESCS(=O)(=O)CCC(O)C1CCCCS1
InChIInChI=1S/C9H18O3S2/c1-14(11,12)7-5-8(10)9-4-2-3-6-13-9/h8-10H,2-7H2,1H3
InChIKeyYLSKUQRIBKLYEF-UHFFFAOYSA-N
XLogP1.07
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-1-(thian-2-yl)propan-1-ol?
The IUPAC name of 3-methylsulfonyl-1-(thian-2-yl)propan-1-ol (CID 80621636) is 3-methylsulfonyl-1-(thian-2-yl)propan-1-ol.
What is the SMILES notation for 3-methylsulfonyl-1-(thian-2-yl)propan-1-ol?
The canonical SMILES for 3-methylsulfonyl-1-(thian-2-yl)propan-1-ol is CS(=O)(=O)CCC(O)C1CCCCS1.
What is the InChIKey of 3-methylsulfonyl-1-(thian-2-yl)propan-1-ol?
The InChIKey is YLSKUQRIBKLYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S2/c1-14(11,12)7-5-8(10)9-4-2-3-6-13-9/h8-10H,2-7H2,1H3.
What are the key properties of 3-methylsulfonyl-1-(thian-2-yl)propan-1-ol?
3-methylsulfonyl-1-(thian-2-yl)propan-1-ol has a molecular weight of 238.37 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-1-(thian-2-yl)propan-1-ol is sourced from PubChem (CID 80621636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).