1-[(1Z)-1-chloro-2-methylbuta-1,3-dienyl]sulfinyl-4-methylbenzene

C12H13ClOS — CID 101380718

IUPAC1-[(1Z)-1-chloro-2-methylbuta-1,3-dienyl]sulfinyl-4-methylbenzene
SMILESC=C/C(C)=C(\Cl)S(=O)c1ccc(C)cc1
InChIInChI=1S/C12H13ClOS/c1-4-10(3)12(13)15(14)11-7-5-9(2)6-8-11/h4-8H,1H2,2-3H3/b12-10+
InChIKeyXNSDIHYNWBYEET-ZRDIBKRKSA-N
MW240.75 g/mol
LogP3.76
Rot. Bonds3

About 1-[(1Z)-1-chloro-2-methylbuta-1,3-dienyl]sulfinyl-4-methylbenzene

1-[(1Z)-1-chloro-2-methylbuta-1,3-dienyl]sulfinyl-4-methylbenzene (PubChem CID 101380718) has the molecular formula C12H13ClOS and a molecular weight of 240.75 g/mol. Its IUPAC name is 1-[(1Z)-1-chloro-2-methylbuta-1,3-dienyl]sulfinyl-4-methylbenzene.

Molecular Properties

Compound Name1-[(1Z)-1-chloro-2-methylbuta-1,3-dienyl]sulfinyl-4-methylbenzene
PubChem CID101380718
Molecular FormulaC12H13ClOS
Molecular Weight240.75 g/mol
Exact Mass240.04
IUPAC Name1-[(1Z)-1-chloro-2-methylbuta-1,3-dienyl]sulfinyl-4-methylbenzene
SMILESC=C/C(C)=C(\Cl)S(=O)c1ccc(C)cc1
InChIInChI=1S/C12H13ClOS/c1-4-10(3)12(13)15(14)11-7-5-9(2)6-8-11/h4-8H,1H2,2-3H3/b12-10+
InChIKeyXNSDIHYNWBYEET-ZRDIBKRKSA-N
XLogP3.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.75
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[(1Z)-1-chloro-2-methylbuta-1,3-dienyl]sulfinyl-4-methylbenzene 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-(1-chloro-2-propylpent-1-enyl)sulfinyl-4-methylbenzene
CID 101495794
1-(1-fluoroethenylsulfinyl)-4-methylbenzene
CID 643270
2-[(Z)-2-chloro-2-[(S)-(4-methylphenyl)sulfinyl]ethenyl]thiophene
CID 11033348
2-[(E)-2-chloro-2-(4-methylphenyl)sulfinylethenyl]thiophene
CID 102532992
1-[(S)-ethenylsulfinyl]-4-methylbenzene
CID 10487263
1-[chloro-(4-methylidenecyclohexylidene)methyl]sulfinyl-4-methylbenzene
CID 11196761
2-[(Z)-2-chloro-2-(4-methylphenyl)sulfinylethenyl]furan
CID 102382887
1-[(Z)-1-chloro-2-(4-methylsulfanylphenyl)ethenyl]sulfinyl-4-methylbenzene
CID 102382885
methane;2-methylbuta-1,3-diene;1,4-xylene
CID 145089492
(R)-4-methylbenzenesulfinyl chloride
CID 98048897
prop-2-enoic acid;1,4-xylene
CID 67822281
1-[(S)-[(Z)-1-chloro-2-phenylhex-1-enyl]sulfinyl]-4-methylbenzene
CID 134875983

Frequently Asked Questions

What is the IUPAC name of 1-[(1Z)-1-chloro-2-methylbuta-1,3-dienyl]sulfinyl-4-methylbenzene?
The IUPAC name of 1-[(1Z)-1-chloro-2-methylbuta-1,3-dienyl]sulfinyl-4-methylbenzene (CID 101380718) is 1-[(1Z)-1-chloro-2-methylbuta-1,3-dienyl]sulfinyl-4-methylbenzene.
What is the SMILES notation for 1-[(1Z)-1-chloro-2-methylbuta-1,3-dienyl]sulfinyl-4-methylbenzene?
The canonical SMILES for 1-[(1Z)-1-chloro-2-methylbuta-1,3-dienyl]sulfinyl-4-methylbenzene is C=C/C(C)=C(\Cl)S(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[(1Z)-1-chloro-2-methylbuta-1,3-dienyl]sulfinyl-4-methylbenzene?
The InChIKey is XNSDIHYNWBYEET-ZRDIBKRKSA-N. The full InChI is InChI=1S/C12H13ClOS/c1-4-10(3)12(13)15(14)11-7-5-9(2)6-8-11/h4-8H,1H2,2-3H3/b12-10+.
What are the key properties of 1-[(1Z)-1-chloro-2-methylbuta-1,3-dienyl]sulfinyl-4-methylbenzene?
1-[(1Z)-1-chloro-2-methylbuta-1,3-dienyl]sulfinyl-4-methylbenzene has a molecular weight of 240.75 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1Z)-1-chloro-2-methylbuta-1,3-dienyl]sulfinyl-4-methylbenzene is sourced from PubChem (CID 101380718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).