1-benzylsulfanyl-2-(chloromethyl)benzene

C14H13ClS — CID 12507903

IUPAC1-benzylsulfanyl-2-(chloromethyl)benzene
SMILESClCc1ccccc1SCc1ccccc1
InChIInChI=1S/C14H13ClS/c15-10-13-8-4-5-9-14(13)16-11-12-6-2-1-3-7-12/h1-9H,10-11H2
InChIKeyUWMPWJXKRMTVIN-UHFFFAOYSA-N
MW248.78 g/mol
LogP4.72
Rot. Bonds4

About 1-benzylsulfanyl-2-(chloromethyl)benzene

1-benzylsulfanyl-2-(chloromethyl)benzene (PubChem CID 12507903) has the molecular formula C14H13ClS and a molecular weight of 248.78 g/mol. Its IUPAC name is 1-benzylsulfanyl-2-(chloromethyl)benzene.

Molecular Properties

Compound Name1-benzylsulfanyl-2-(chloromethyl)benzene
PubChem CID12507903
Molecular FormulaC14H13ClS
Molecular Weight248.78 g/mol
Exact Mass248.04
IUPAC Name1-benzylsulfanyl-2-(chloromethyl)benzene
SMILESClCc1ccccc1SCc1ccccc1
InChIInChI=1S/C14H13ClS/c15-10-13-8-4-5-9-14(13)16-11-12-6-2-1-3-7-12/h1-9H,10-11H2
InChIKeyUWMPWJXKRMTVIN-UHFFFAOYSA-N
XLogP4.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.78
LogP ≤ 54.72
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-benzylsulfanyl-2-(chloromethyl)benzene?
The IUPAC name of 1-benzylsulfanyl-2-(chloromethyl)benzene (CID 12507903) is 1-benzylsulfanyl-2-(chloromethyl)benzene.
What is the SMILES notation for 1-benzylsulfanyl-2-(chloromethyl)benzene?
The canonical SMILES for 1-benzylsulfanyl-2-(chloromethyl)benzene is ClCc1ccccc1SCc1ccccc1.
What is the InChIKey of 1-benzylsulfanyl-2-(chloromethyl)benzene?
The InChIKey is UWMPWJXKRMTVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClS/c15-10-13-8-4-5-9-14(13)16-11-12-6-2-1-3-7-12/h1-9H,10-11H2.
What are the key properties of 1-benzylsulfanyl-2-(chloromethyl)benzene?
1-benzylsulfanyl-2-(chloromethyl)benzene has a molecular weight of 248.78 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfanyl-2-(chloromethyl)benzene is sourced from PubChem (CID 12507903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).