1-(2-methylphenyl)sulfanyl-5-methylsulfonylpentan-2-ol

C13H20O3S2 — CID 66097557

IUPAC1-(2-methylphenyl)sulfanyl-5-methylsulfonylpentan-2-ol
SMILESCc1ccccc1SCC(O)CCCS(C)(=O)=O
InChIInChI=1S/C13H20O3S2/c1-11-6-3-4-8-13(11)17-10-12(14)7-5-9-18(2,15)16/h3-4,6,8,12,14H,5,7,9-10H2,1-2H3
InChIKeyPJTIVRFWTYRNHA-UHFFFAOYSA-N
MW288.43 g/mol
LogP2.27
Rot. Bonds7

About 1-(2-methylphenyl)sulfanyl-5-methylsulfonylpentan-2-ol

1-(2-methylphenyl)sulfanyl-5-methylsulfonylpentan-2-ol (PubChem CID 66097557) has the molecular formula C13H20O3S2 and a molecular weight of 288.43 g/mol. Its IUPAC name is 1-(2-methylphenyl)sulfanyl-5-methylsulfonylpentan-2-ol.

Molecular Properties

Compound Name1-(2-methylphenyl)sulfanyl-5-methylsulfonylpentan-2-ol
PubChem CID66097557
Molecular FormulaC13H20O3S2
Molecular Weight288.43 g/mol
Exact Mass288.09
IUPAC Name1-(2-methylphenyl)sulfanyl-5-methylsulfonylpentan-2-ol
SMILESCc1ccccc1SCC(O)CCCS(C)(=O)=O
InChIInChI=1S/C13H20O3S2/c1-11-6-3-4-8-13(11)17-10-12(14)7-5-9-18(2,15)16/h3-4,6,8,12,14H,5,7,9-10H2,1-2H3
InChIKeyPJTIVRFWTYRNHA-UHFFFAOYSA-N
XLogP2.27
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)sulfanyl-5-methylsulfonylpentan-2-ol?
The IUPAC name of 1-(2-methylphenyl)sulfanyl-5-methylsulfonylpentan-2-ol (CID 66097557) is 1-(2-methylphenyl)sulfanyl-5-methylsulfonylpentan-2-ol.
What is the SMILES notation for 1-(2-methylphenyl)sulfanyl-5-methylsulfonylpentan-2-ol?
The canonical SMILES for 1-(2-methylphenyl)sulfanyl-5-methylsulfonylpentan-2-ol is Cc1ccccc1SCC(O)CCCS(C)(=O)=O.
What is the InChIKey of 1-(2-methylphenyl)sulfanyl-5-methylsulfonylpentan-2-ol?
The InChIKey is PJTIVRFWTYRNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3S2/c1-11-6-3-4-8-13(11)17-10-12(14)7-5-9-18(2,15)16/h3-4,6,8,12,14H,5,7,9-10H2,1-2H3.
What are the key properties of 1-(2-methylphenyl)sulfanyl-5-methylsulfonylpentan-2-ol?
1-(2-methylphenyl)sulfanyl-5-methylsulfonylpentan-2-ol has a molecular weight of 288.43 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)sulfanyl-5-methylsulfonylpentan-2-ol is sourced from PubChem (CID 66097557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).