1-(4-chlorobut-2-enylsulfanyl)-4-methoxybenzene

C11H13ClOS — CID 77051169

IUPAC1-(4-chlorobut-2-enylsulfanyl)-4-methoxybenzene
SMILESCOc1ccc(SCC=CCCl)cc1
InChIInChI=1S/C11H13ClOS/c1-13-10-4-6-11(7-5-10)14-9-3-2-8-12/h2-7H,8-9H2,1H3
InChIKeyDAXHAQGVQDUPNZ-UHFFFAOYSA-N
MW228.74 g/mol
LogP3.58
Rot. Bonds5

About 1-(4-chlorobut-2-enylsulfanyl)-4-methoxybenzene

1-(4-chlorobut-2-enylsulfanyl)-4-methoxybenzene (PubChem CID 77051169) has the molecular formula C11H13ClOS and a molecular weight of 228.74 g/mol. Its IUPAC name is 1-(4-chlorobut-2-enylsulfanyl)-4-methoxybenzene.

Molecular Properties

Compound Name1-(4-chlorobut-2-enylsulfanyl)-4-methoxybenzene
PubChem CID77051169
Molecular FormulaC11H13ClOS
Molecular Weight228.74 g/mol
Exact Mass228.04
IUPAC Name1-(4-chlorobut-2-enylsulfanyl)-4-methoxybenzene
SMILESCOc1ccc(SCC=CCCl)cc1
InChIInChI=1S/C11H13ClOS/c1-13-10-4-6-11(7-5-10)14-9-3-2-8-12/h2-7H,8-9H2,1H3
InChIKeyDAXHAQGVQDUPNZ-UHFFFAOYSA-N
XLogP3.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.74
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-chlorobut-2-enylsulfanyl)-4-methoxybenzene 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-methoxy-4-(3-methylbut-2-enylsulfanyl)benzene
CID 10488603
(E)-4-chloro-N-[1-(4-methoxyphenyl)ethyl]but-2-en-1-amine
CID 81430269
N-(4-chlorobut-2-enyl)-4-methoxy-N-methylaniline
CID 77051140
methyl 4-(4-methoxyphenyl)sulfanyl-2-methylbut-2-enoate
CID 77076595
N-[2-(4-methoxyphenyl)sulfanylethyl]prop-2-en-1-amine
CID 62584288
1-(2-chloroethoxy)-4-methoxybenzene
CID 10081150
1-methoxy-4-(2-phenylethylsulfanyl)benzene
CID 15739781
2-chloro-1-(4-methoxyphenyl)ethanol
CID 12862876
4-(4-methoxyphenyl)sulfanylbutan-2-one
CID 11789059
4-(4-methoxyphenyl)sulfanyl-2-methylbutan-2-amine
CID 117032804
(4-methoxyphenoxy)methanol
CID 20580272
(E)-4-(4-chlorophenyl)sulfanylbut-2-en-1-ol
CID 44604025

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobut-2-enylsulfanyl)-4-methoxybenzene?
The IUPAC name of 1-(4-chlorobut-2-enylsulfanyl)-4-methoxybenzene (CID 77051169) is 1-(4-chlorobut-2-enylsulfanyl)-4-methoxybenzene.
What is the SMILES notation for 1-(4-chlorobut-2-enylsulfanyl)-4-methoxybenzene?
The canonical SMILES for 1-(4-chlorobut-2-enylsulfanyl)-4-methoxybenzene is COc1ccc(SCC=CCCl)cc1.
What is the InChIKey of 1-(4-chlorobut-2-enylsulfanyl)-4-methoxybenzene?
The InChIKey is DAXHAQGVQDUPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClOS/c1-13-10-4-6-11(7-5-10)14-9-3-2-8-12/h2-7H,8-9H2,1H3.
What are the key properties of 1-(4-chlorobut-2-enylsulfanyl)-4-methoxybenzene?
1-(4-chlorobut-2-enylsulfanyl)-4-methoxybenzene has a molecular weight of 228.74 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobut-2-enylsulfanyl)-4-methoxybenzene is sourced from PubChem (CID 77051169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).