1-methyl-3-prop-2-ynylsulfonylbenzene

C10H10O2S — CID 82368810

IUPAC1-methyl-3-prop-2-ynylsulfonylbenzene
SMILESC#CCS(=O)(=O)c1cccc(C)c1
InChIInChI=1S/C10H10O2S/c1-3-7-13(11,12)10-6-4-5-9(2)8-10/h1,4-6,8H,7H2,2H3
InChIKeyUDJORUQQEOQXEN-UHFFFAOYSA-N
MW194.25 g/mol
LogP1.40
Rot. Bonds2

About 1-methyl-3-prop-2-ynylsulfonylbenzene

1-methyl-3-prop-2-ynylsulfonylbenzene (PubChem CID 82368810) has the molecular formula C10H10O2S and a molecular weight of 194.25 g/mol. Its IUPAC name is 1-methyl-3-prop-2-ynylsulfonylbenzene.

Molecular Properties

Compound Name1-methyl-3-prop-2-ynylsulfonylbenzene
PubChem CID82368810
Molecular FormulaC10H10O2S
Molecular Weight194.25 g/mol
Exact Mass194.04
IUPAC Name1-methyl-3-prop-2-ynylsulfonylbenzene
SMILESC#CCS(=O)(=O)c1cccc(C)c1
InChIInChI=1S/C10H10O2S/c1-3-7-13(11,12)10-6-4-5-9(2)8-10/h1,4-6,8H,7H2,2H3
InChIKeyUDJORUQQEOQXEN-UHFFFAOYSA-N
XLogP1.40
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-methyl-3-prop-2-ynylsulfonylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-dimethyl-5-prop-2-ynylsulfonylbenzene
CID 82368820
1-[3-(3-methylphenyl)sulfonylpropyl]-4-prop-2-ynylpiperazine
CID 86794877
1-(3-chloropropylsulfonyl)-3-methylbenzene
CID 21272204
N-[(3-methylphenyl)sulfonylmethyl]propan-2-amine
CID 117036397
1-(2,2-dimethoxyethylsulfonyl)-3-methylbenzene
CID 66222400
1-(2-ethoxyethylsulfonyl)-3-methylbenzene
CID 91509365
(3-methylphenyl)sulfonylazanide
CID 158627668
3-methylbenzenesulfonamide
CID 69347063
4-[(3-methylphenyl)sulfonylmethyl]phenol
CID 166449787
1-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-3-methylbenzene
CID 64758113
1-(2-azidoethylsulfonyl)-3-methylbenzene
CID 55138777
sodium 3-methylbenzenesulfonate
CID 23684709

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-prop-2-ynylsulfonylbenzene?
The IUPAC name of 1-methyl-3-prop-2-ynylsulfonylbenzene (CID 82368810) is 1-methyl-3-prop-2-ynylsulfonylbenzene.
What is the SMILES notation for 1-methyl-3-prop-2-ynylsulfonylbenzene?
The canonical SMILES for 1-methyl-3-prop-2-ynylsulfonylbenzene is C#CCS(=O)(=O)c1cccc(C)c1.
What is the InChIKey of 1-methyl-3-prop-2-ynylsulfonylbenzene?
The InChIKey is UDJORUQQEOQXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2S/c1-3-7-13(11,12)10-6-4-5-9(2)8-10/h1,4-6,8H,7H2,2H3.
What are the key properties of 1-methyl-3-prop-2-ynylsulfonylbenzene?
1-methyl-3-prop-2-ynylsulfonylbenzene has a molecular weight of 194.25 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-prop-2-ynylsulfonylbenzene is sourced from PubChem (CID 82368810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).