(2-methylsulfanylphenyl)-(thian-2-yl)methanone

C13H16OS2 — CID 80595138

IUPAC(2-methylsulfanylphenyl)-(thian-2-yl)methanone
SMILESCSc1ccccc1C(=O)C1CCCCS1
InChIInChI=1S/C13H16OS2/c1-15-11-7-3-2-6-10(11)13(14)12-8-4-5-9-16-12/h2-3,6-7,12H,4-5,8-9H2,1H3
InChIKeyARIRISDPKKIOFT-UHFFFAOYSA-N
MW252.40 g/mol
LogP3.88
Rot. Bonds3

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

(2-methylsulfanylphenyl)-(thian-2-yl)methanone (PubChem CID 80595138) has the molecular formula C13H16OS2 and a molecular weight of 252.40 g/mol. Its IUPAC name is (2-methylsulfanylphenyl)-(thian-2-yl)methanone.

Molecular Properties

Compound Name(2-methylsulfanylphenyl)-(thian-2-yl)methanone
PubChem CID80595138
Molecular FormulaC13H16OS2
Molecular Weight252.40 g/mol
Exact Mass252.06
IUPAC Name(2-methylsulfanylphenyl)-(thian-2-yl)methanone
SMILESCSc1ccccc1C(=O)C1CCCCS1
InChIInChI=1S/C13H16OS2/c1-15-11-7-3-2-6-10(11)13(14)12-8-4-5-9-16-12/h2-3,6-7,12H,4-5,8-9H2,1H3
InChIKeyARIRISDPKKIOFT-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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Related Compounds

cycloheptyl-(2-methylsulfanylphenyl)methanone
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cyclopropyl-(2-methylsulfanylphenyl)methanone
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(2-bromo-3-methylphenyl)-(thian-2-yl)methanone
CID 107982766
N-methyl-N-phenylthiane-2-carboxamide
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(2-propoxyphenyl)-(thiolan-2-yl)methanone
CID 104659403
(2-bromo-4-fluorophenyl)-(thian-2-yl)methanone
CID 80594695
(2,5-dibromophenyl)-(thian-2-yl)methanone
CID 114373349
2-methylsulfanylbenzoate
CID 6932478
(4-propan-2-yloxyphenyl)-(thian-2-yl)methanone
CID 80622537
N-[(1R,2R)-2-hydroxycyclohexyl]-N-methyl-2-methylsulfanylbenzamide
CID 19798383
(2-methylsulfanylphenyl)-phenylmethanone
CID 14145188
thian-2-yl-(2,4,6-trimethylphenyl)methanone
CID 80594784

Frequently Asked Questions

What is the IUPAC name of (2-methylsulfanylphenyl)-(thian-2-yl)methanone?
The IUPAC name of (2-methylsulfanylphenyl)-(thian-2-yl)methanone (CID 80595138) is (2-methylsulfanylphenyl)-(thian-2-yl)methanone.
What is the SMILES notation for (2-methylsulfanylphenyl)-(thian-2-yl)methanone?
The canonical SMILES for (2-methylsulfanylphenyl)-(thian-2-yl)methanone is CSc1ccccc1C(=O)C1CCCCS1.
What is the InChIKey of (2-methylsulfanylphenyl)-(thian-2-yl)methanone?
The InChIKey is ARIRISDPKKIOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16OS2/c1-15-11-7-3-2-6-10(11)13(14)12-8-4-5-9-16-12/h2-3,6-7,12H,4-5,8-9H2,1H3.
What are the key properties of (2-methylsulfanylphenyl)-(thian-2-yl)methanone?
(2-methylsulfanylphenyl)-(thian-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)-(thian-2-yl)methanone is sourced from PubChem (CID 80595138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).