2,4-dichloro-1-prop-2-enylsulfanylbenzene

C9H8Cl2S — CID 130138929

IUPAC2,4-dichloro-1-prop-2-enylsulfanylbenzene
SMILESC=CCSc1ccc(Cl)cc1Cl
InChIInChI=1S/C9H8Cl2S/c1-2-5-12-9-4-3-7(10)6-8(9)11/h2-4,6H,1,5H2
InChIKeyGMBLBYWWNUVYES-UHFFFAOYSA-N
MW219.14 g/mol
LogP4.27
Rot. Bonds3

About 2,4-dichloro-1-prop-2-enylsulfanylbenzene

2,4-dichloro-1-prop-2-enylsulfanylbenzene (PubChem CID 130138929) has the molecular formula C9H8Cl2S and a molecular weight of 219.14 g/mol. Its IUPAC name is 2,4-dichloro-1-prop-2-enylsulfanylbenzene.

Molecular Properties

Compound Name2,4-dichloro-1-prop-2-enylsulfanylbenzene
PubChem CID130138929
Molecular FormulaC9H8Cl2S
Molecular Weight219.14 g/mol
Exact Mass217.97
IUPAC Name2,4-dichloro-1-prop-2-enylsulfanylbenzene
SMILESC=CCSc1ccc(Cl)cc1Cl
InChIInChI=1S/C9H8Cl2S/c1-2-5-12-9-4-3-7(10)6-8(9)11/h2-4,6H,1,5H2
InChIKeyGMBLBYWWNUVYES-UHFFFAOYSA-N
XLogP4.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.14
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-1-prop-2-enylsulfanylbenzene?
The IUPAC name of 2,4-dichloro-1-prop-2-enylsulfanylbenzene (CID 130138929) is 2,4-dichloro-1-prop-2-enylsulfanylbenzene.
What is the SMILES notation for 2,4-dichloro-1-prop-2-enylsulfanylbenzene?
The canonical SMILES for 2,4-dichloro-1-prop-2-enylsulfanylbenzene is C=CCSc1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-1-prop-2-enylsulfanylbenzene?
The InChIKey is GMBLBYWWNUVYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2S/c1-2-5-12-9-4-3-7(10)6-8(9)11/h2-4,6H,1,5H2.
What are the key properties of 2,4-dichloro-1-prop-2-enylsulfanylbenzene?
2,4-dichloro-1-prop-2-enylsulfanylbenzene has a molecular weight of 219.14 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-1-prop-2-enylsulfanylbenzene is sourced from PubChem (CID 130138929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).