1-chloro-4-(2-prop-2-enylsulfanylpropoxy)benzene

C12H15ClOS — CID 13428928

IUPAC1-chloro-4-(2-prop-2-enylsulfanylpropoxy)benzene
SMILESC=CCSC(C)COc1ccc(Cl)cc1
InChIInChI=1S/C12H15ClOS/c1-3-8-15-10(2)9-14-12-6-4-11(13)5-7-12/h3-7,10H,1,8-9H2,2H3
InChIKeyUPUGBMXGKGZRPL-UHFFFAOYSA-N
MW242.77 g/mol
LogP4.03
Rot. Bonds6

About 1-chloro-4-(2-prop-2-enylsulfanylpropoxy)benzene

1-chloro-4-(2-prop-2-enylsulfanylpropoxy)benzene (PubChem CID 13428928) has the molecular formula C12H15ClOS and a molecular weight of 242.77 g/mol. Its IUPAC name is 1-chloro-4-(2-prop-2-enylsulfanylpropoxy)benzene.

Molecular Properties

Compound Name1-chloro-4-(2-prop-2-enylsulfanylpropoxy)benzene
PubChem CID13428928
Molecular FormulaC12H15ClOS
Molecular Weight242.77 g/mol
Exact Mass242.05
IUPAC Name1-chloro-4-(2-prop-2-enylsulfanylpropoxy)benzene
SMILESC=CCSC(C)COc1ccc(Cl)cc1
InChIInChI=1S/C12H15ClOS/c1-3-8-15-10(2)9-14-12-6-4-11(13)5-7-12/h3-7,10H,1,8-9H2,2H3
InChIKeyUPUGBMXGKGZRPL-UHFFFAOYSA-N
XLogP4.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.77
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-chloro-4-(2-prop-2-enylsulfanylpropoxy)benzene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(2-prop-2-enylsulfanylpropoxy)benzene?
The IUPAC name of 1-chloro-4-(2-prop-2-enylsulfanylpropoxy)benzene (CID 13428928) is 1-chloro-4-(2-prop-2-enylsulfanylpropoxy)benzene.
What is the SMILES notation for 1-chloro-4-(2-prop-2-enylsulfanylpropoxy)benzene?
The canonical SMILES for 1-chloro-4-(2-prop-2-enylsulfanylpropoxy)benzene is C=CCSC(C)COc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-(2-prop-2-enylsulfanylpropoxy)benzene?
The InChIKey is UPUGBMXGKGZRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClOS/c1-3-8-15-10(2)9-14-12-6-4-11(13)5-7-12/h3-7,10H,1,8-9H2,2H3.
What are the key properties of 1-chloro-4-(2-prop-2-enylsulfanylpropoxy)benzene?
1-chloro-4-(2-prop-2-enylsulfanylpropoxy)benzene has a molecular weight of 242.77 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(2-prop-2-enylsulfanylpropoxy)benzene is sourced from PubChem (CID 13428928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).