(3-methylphenyl)-methylsulfinylmethanone

C9H10O2S — CID 87156160

IUPAC(3-methylphenyl)-methylsulfinylmethanone
SMILESCc1cccc(C(=O)S(C)=O)c1
InChIInChI=1S/C9H10O2S/c1-7-4-3-5-8(6-7)9(10)12(2)11/h3-6H,1-2H3
InChIKeyVVCJCKKSVCQUNP-UHFFFAOYSA-N
MW182.24 g/mol
LogP1.51
Rot. Bonds1

About (3-methylphenyl)-methylsulfinylmethanone

(3-methylphenyl)-methylsulfinylmethanone (PubChem CID 87156160) has the molecular formula C9H10O2S and a molecular weight of 182.24 g/mol. Its IUPAC name is (3-methylphenyl)-methylsulfinylmethanone.

Molecular Properties

Compound Name(3-methylphenyl)-methylsulfinylmethanone
PubChem CID87156160
Molecular FormulaC9H10O2S
Molecular Weight182.24 g/mol
Exact Mass182.04
IUPAC Name(3-methylphenyl)-methylsulfinylmethanone
SMILESCc1cccc(C(=O)S(C)=O)c1
InChIInChI=1S/C9H10O2S/c1-7-4-3-5-8(6-7)9(10)12(2)11/h3-6H,1-2H3
InChIKeyVVCJCKKSVCQUNP-UHFFFAOYSA-N
XLogP1.51
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(3-methylphenyl)methanone
CID 17848
3-methyl-N-methylsulfinylbenzamide
CID 122549811
(3-methylbenzoyl)azanium
CID 153183849
3-methylbenzoic acid
CID 7418
3-methylbenzenecarboselenoic Se-acid
CID 166513879
1,2-bis(3-methylphenyl)ethene-1,2-dithiol
CID 76563900
CID 101297342
CID 101297342
gallium tris(3-methylbenzoate)
CID 22604030
(E)-1-(3-methylphenyl)-2-methylsulfanyl-2-methylsulfinylethenamine
CID 88817614
1-(3-methylphenyl)butan-1-one
CID 4304992
ethane;1-(3-methylphenyl)ethanone;molecular hydrogen
CID 143647766
4-(3-methylphenyl)-4-oxobutanoic acid
CID 2760002

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)-methylsulfinylmethanone?
The IUPAC name of (3-methylphenyl)-methylsulfinylmethanone (CID 87156160) is (3-methylphenyl)-methylsulfinylmethanone.
What is the SMILES notation for (3-methylphenyl)-methylsulfinylmethanone?
The canonical SMILES for (3-methylphenyl)-methylsulfinylmethanone is Cc1cccc(C(=O)S(C)=O)c1.
What is the InChIKey of (3-methylphenyl)-methylsulfinylmethanone?
The InChIKey is VVCJCKKSVCQUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2S/c1-7-4-3-5-8(6-7)9(10)12(2)11/h3-6H,1-2H3.
What are the key properties of (3-methylphenyl)-methylsulfinylmethanone?
(3-methylphenyl)-methylsulfinylmethanone has a molecular weight of 182.24 g/mol, XLogP of 1.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)-methylsulfinylmethanone is sourced from PubChem (CID 87156160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).