2-(2-methylphenyl)sulfanylethenone

C9H8OS — CID 139826064

IUPAC2-(2-methylphenyl)sulfanylethenone
SMILESCc1ccccc1SC=C=O
InChIInChI=1S/C9H8OS/c1-8-4-2-3-5-9(8)11-7-6-10/h2-5,7H,1H3
InChIKeySCRVNQAEWYCJNT-UHFFFAOYSA-N
MW164.23 g/mol
LogP2.43
Rot. Bonds2

About 2-(2-methylphenyl)sulfanylethenone

2-(2-methylphenyl)sulfanylethenone (PubChem CID 139826064) has the molecular formula C9H8OS and a molecular weight of 164.23 g/mol. Its IUPAC name is 2-(2-methylphenyl)sulfanylethenone.

Molecular Properties

Compound Name2-(2-methylphenyl)sulfanylethenone
PubChem CID139826064
Molecular FormulaC9H8OS
Molecular Weight164.23 g/mol
Exact Mass164.03
IUPAC Name2-(2-methylphenyl)sulfanylethenone
SMILESCc1ccccc1SC=C=O
InChIInChI=1S/C9H8OS/c1-8-4-2-3-5-9(8)11-7-6-10/h2-5,7H,1H3
InChIKeySCRVNQAEWYCJNT-UHFFFAOYSA-N
XLogP2.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

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Related Compounds

1-methyl-2-[(Z)-2-(2-methylphenyl)sulfanylethenyl]sulfanylbenzene
CID 166447004
1-isocyanatosulfanyl-2-methylbenzene
CID 22132680
1-[(E)-2-chloroethenyl]sulfanyl-2-methylbenzene
CID 131233381
(E)-3-(2-methylphenyl)sulfanylprop-2-en-1-ol
CID 130130727
1-chloro-2-methylbenzene isocyanate
CID 86757710
ethane;(2-methylphenyl) thiocyanate
CID 143604497
(2-methylphenyl) ethanedithioate
CID 139915930
2-[(2-methylphenyl)sulfanylmethylidene]pentanenitrile
CID 139616091
isocyanic acid;1-methyl-2-propan-2-ylbenzene
CID 173083871
N-[dimethylamino-(2-methylphenyl)sulfanylphosphoryl]-N-methylmethanamine
CID 14913540
3-(2-methylphenyl)prop-1-en-1-one
CID 91043821
1,2-xylene
CID 173422016

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)sulfanylethenone?
The IUPAC name of 2-(2-methylphenyl)sulfanylethenone (CID 139826064) is 2-(2-methylphenyl)sulfanylethenone.
What is the SMILES notation for 2-(2-methylphenyl)sulfanylethenone?
The canonical SMILES for 2-(2-methylphenyl)sulfanylethenone is Cc1ccccc1SC=C=O.
What is the InChIKey of 2-(2-methylphenyl)sulfanylethenone?
The InChIKey is SCRVNQAEWYCJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8OS/c1-8-4-2-3-5-9(8)11-7-6-10/h2-5,7H,1H3.
What are the key properties of 2-(2-methylphenyl)sulfanylethenone?
2-(2-methylphenyl)sulfanylethenone has a molecular weight of 164.23 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)sulfanylethenone is sourced from PubChem (CID 139826064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).