1-(3-chloroprop-1-enyl)-3-methylsulfanylbenzene

C10H11ClS — CID 169476898

IUPAC1-(3-chloroprop-1-enyl)-3-methylsulfanylbenzene
SMILESCSc1cccc(C=CCCl)c1
InChIInChI=1S/C10H11ClS/c1-12-10-6-2-4-9(8-10)5-3-7-11/h2-6,8H,7H2,1H3
InChIKeyCAJMRQOSTZEWQO-UHFFFAOYSA-N
MW198.72 g/mol
LogP3.66
Rot. Bonds3

About 1-(3-chloroprop-1-enyl)-3-methylsulfanylbenzene

1-(3-chloroprop-1-enyl)-3-methylsulfanylbenzene (PubChem CID 169476898) has the molecular formula C10H11ClS and a molecular weight of 198.72 g/mol. Its IUPAC name is 1-(3-chloroprop-1-enyl)-3-methylsulfanylbenzene.

Molecular Properties

Compound Name1-(3-chloroprop-1-enyl)-3-methylsulfanylbenzene
PubChem CID169476898
Molecular FormulaC10H11ClS
Molecular Weight198.72 g/mol
Exact Mass198.03
IUPAC Name1-(3-chloroprop-1-enyl)-3-methylsulfanylbenzene
SMILESCSc1cccc(C=CCCl)c1
InChIInChI=1S/C10H11ClS/c1-12-10-6-2-4-9(8-10)5-3-7-11/h2-6,8H,7H2,1H3
InChIKeyCAJMRQOSTZEWQO-UHFFFAOYSA-N
XLogP3.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.72
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloroprop-1-enyl)-3-methylsulfanylbenzene?
The IUPAC name of 1-(3-chloroprop-1-enyl)-3-methylsulfanylbenzene (CID 169476898) is 1-(3-chloroprop-1-enyl)-3-methylsulfanylbenzene.
What is the SMILES notation for 1-(3-chloroprop-1-enyl)-3-methylsulfanylbenzene?
The canonical SMILES for 1-(3-chloroprop-1-enyl)-3-methylsulfanylbenzene is CSc1cccc(C=CCCl)c1.
What is the InChIKey of 1-(3-chloroprop-1-enyl)-3-methylsulfanylbenzene?
The InChIKey is CAJMRQOSTZEWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClS/c1-12-10-6-2-4-9(8-10)5-3-7-11/h2-6,8H,7H2,1H3.
What are the key properties of 1-(3-chloroprop-1-enyl)-3-methylsulfanylbenzene?
1-(3-chloroprop-1-enyl)-3-methylsulfanylbenzene has a molecular weight of 198.72 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloroprop-1-enyl)-3-methylsulfanylbenzene is sourced from PubChem (CID 169476898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).