1-chloro-2-[2-(chloromethyl)prop-2-enylsulfanylmethyl]benzene

C11H12Cl2S — CID 103288075

IUPAC1-chloro-2-[2-(chloromethyl)prop-2-enylsulfanylmethyl]benzene
SMILESC=C(CCl)CSCc1ccccc1Cl
InChIInChI=1S/C11H12Cl2S/c1-9(6-12)7-14-8-10-4-2-3-5-11(10)13/h2-5H,1,6-8H2
InChIKeyHTXKXJKRWZTEJT-UHFFFAOYSA-N
MW247.19 g/mol
LogP4.37
Rot. Bonds5

About 1-chloro-2-[2-(chloromethyl)prop-2-enylsulfanylmethyl]benzene

1-chloro-2-[2-(chloromethyl)prop-2-enylsulfanylmethyl]benzene (PubChem CID 103288075) has the molecular formula C11H12Cl2S and a molecular weight of 247.19 g/mol. Its IUPAC name is 1-chloro-2-[2-(chloromethyl)prop-2-enylsulfanylmethyl]benzene.

Molecular Properties

Compound Name1-chloro-2-[2-(chloromethyl)prop-2-enylsulfanylmethyl]benzene
PubChem CID103288075
Molecular FormulaC11H12Cl2S
Molecular Weight247.19 g/mol
Exact Mass246.00
IUPAC Name1-chloro-2-[2-(chloromethyl)prop-2-enylsulfanylmethyl]benzene
SMILESC=C(CCl)CSCc1ccccc1Cl
InChIInChI=1S/C11H12Cl2S/c1-9(6-12)7-14-8-10-4-2-3-5-11(10)13/h2-5H,1,6-8H2
InChIKeyHTXKXJKRWZTEJT-UHFFFAOYSA-N
XLogP4.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.19
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-chloro-2-[2-(chloromethyl)prop-2-enylsulfanylmethyl]benzene 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

2-[(2-chlorophenyl)methylsulfanyl]acetamide
CID 958774
2-[(2-chlorophenyl)methylsulfanyl]-1-cyclopentylethanone
CID 103289117
2-[(2-chlorophenyl)methylsulfanyl]ethanimidamide
CID 103288606
2-[(2-chlorophenyl)methylsulfanyl]-N-prop-2-enylacetamide
CID 78786831
N-benzyl-2-[(2-chlorophenyl)methylsulfanyl]ethanamine
CID 103289927
N'-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]benzohydrazide
CID 2221364
1-amino-3-[(2-chlorophenyl)methylsulfanyl]propan-2-ol
CID 103288623
2-[(2-chlorophenyl)methylsulfanyl]-N-(2-cyclohexylsulfanylethyl)acetamide
CID 126033785
N-butan-2-yl-2-[(2-chlorophenyl)methylsulfanyl]acetamide
CID 2889769
2-[(2-chlorophenyl)methylsulfanyl]-1-(4-methoxyphenyl)ethanone
CID 103289071
N-benzyl-2-[(2-chlorophenyl)methylsulfanyl]-N-methylacetamide
CID 112768933
1-chloro-2-(methylsulfanylmethyl)benzene;ethane
CID 162765163

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[2-(chloromethyl)prop-2-enylsulfanylmethyl]benzene?
The IUPAC name of 1-chloro-2-[2-(chloromethyl)prop-2-enylsulfanylmethyl]benzene (CID 103288075) is 1-chloro-2-[2-(chloromethyl)prop-2-enylsulfanylmethyl]benzene.
What is the SMILES notation for 1-chloro-2-[2-(chloromethyl)prop-2-enylsulfanylmethyl]benzene?
The canonical SMILES for 1-chloro-2-[2-(chloromethyl)prop-2-enylsulfanylmethyl]benzene is C=C(CCl)CSCc1ccccc1Cl.
What is the InChIKey of 1-chloro-2-[2-(chloromethyl)prop-2-enylsulfanylmethyl]benzene?
The InChIKey is HTXKXJKRWZTEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2S/c1-9(6-12)7-14-8-10-4-2-3-5-11(10)13/h2-5H,1,6-8H2.
What are the key properties of 1-chloro-2-[2-(chloromethyl)prop-2-enylsulfanylmethyl]benzene?
1-chloro-2-[2-(chloromethyl)prop-2-enylsulfanylmethyl]benzene has a molecular weight of 247.19 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[2-(chloromethyl)prop-2-enylsulfanylmethyl]benzene is sourced from PubChem (CID 103288075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).