(2-methylsulfanylphenyl)-(2-methylthiolan-2-yl)methanone

C13H16OS2 — CID 81452879

IUPAC(2-methylsulfanylphenyl)-(2-methylthiolan-2-yl)methanone
SMILESCSc1ccccc1C(=O)C1(C)CCCS1
InChIInChI=1S/C13H16OS2/c1-13(8-5-9-16-13)12(14)10-6-3-4-7-11(10)15-2/h3-4,6-7H,5,8-9H2,1-2H3
InChIKeyGWRYLPCDLPNFDS-UHFFFAOYSA-N
MW252.40 g/mol
LogP3.88
Rot. Bonds3

About (2-methylsulfanylphenyl)-(2-methylthiolan-2-yl)methanone

(2-methylsulfanylphenyl)-(2-methylthiolan-2-yl)methanone (PubChem CID 81452879) has the molecular formula C13H16OS2 and a molecular weight of 252.40 g/mol. Its IUPAC name is (2-methylsulfanylphenyl)-(2-methylthiolan-2-yl)methanone.

Molecular Properties

Compound Name(2-methylsulfanylphenyl)-(2-methylthiolan-2-yl)methanone
PubChem CID81452879
Molecular FormulaC13H16OS2
Molecular Weight252.40 g/mol
Exact Mass252.06
IUPAC Name(2-methylsulfanylphenyl)-(2-methylthiolan-2-yl)methanone
SMILESCSc1ccccc1C(=O)C1(C)CCCS1
InChIInChI=1S/C13H16OS2/c1-13(8-5-9-16-13)12(14)10-6-3-4-7-11(10)15-2/h3-4,6-7H,5,8-9H2,1-2H3
InChIKeyGWRYLPCDLPNFDS-UHFFFAOYSA-N
XLogP3.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-methylsulfanylphenyl)-(2-methylthiolan-2-yl)methanone?
The IUPAC name of (2-methylsulfanylphenyl)-(2-methylthiolan-2-yl)methanone (CID 81452879) is (2-methylsulfanylphenyl)-(2-methylthiolan-2-yl)methanone.
What is the SMILES notation for (2-methylsulfanylphenyl)-(2-methylthiolan-2-yl)methanone?
The canonical SMILES for (2-methylsulfanylphenyl)-(2-methylthiolan-2-yl)methanone is CSc1ccccc1C(=O)C1(C)CCCS1.
What is the InChIKey of (2-methylsulfanylphenyl)-(2-methylthiolan-2-yl)methanone?
The InChIKey is GWRYLPCDLPNFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16OS2/c1-13(8-5-9-16-13)12(14)10-6-3-4-7-11(10)15-2/h3-4,6-7H,5,8-9H2,1-2H3.
What are the key properties of (2-methylsulfanylphenyl)-(2-methylthiolan-2-yl)methanone?
(2-methylsulfanylphenyl)-(2-methylthiolan-2-yl)methanone has a molecular weight of 252.40 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylsulfanylphenyl)-(2-methylthiolan-2-yl)methanone is sourced from PubChem (CID 81452879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).