2-chloroethylsulfanylbenzene

C8H9ClS — CID 21702

IUPAC2-chloroethylsulfanylbenzene
SMILESClCCSc1ccccc1
InChIInChI=1S/C8H9ClS/c9-6-7-10-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyQDXIHHOPZFCEAP-UHFFFAOYSA-N
MW172.68 g/mol
LogP3.02
Rot. Bonds3

About 2-chloroethylsulfanylbenzene

2-chloroethylsulfanylbenzene (PubChem CID 21702) has the molecular formula C8H9ClS and a molecular weight of 172.68 g/mol. Its IUPAC name is 2-chloroethylsulfanylbenzene.

Molecular Properties

Compound Name2-chloroethylsulfanylbenzene
PubChem CID21702
Molecular FormulaC8H9ClS
Molecular Weight172.68 g/mol
Exact Mass172.01
IUPAC Name2-chloroethylsulfanylbenzene
SMILESClCCSc1ccccc1
InChIInChI=1S/C8H9ClS/c9-6-7-10-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyQDXIHHOPZFCEAP-UHFFFAOYSA-N
XLogP3.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.68
LogP ≤ 53.02
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 2-chloroethylsulfanylbenzene?
The IUPAC name of 2-chloroethylsulfanylbenzene (CID 21702) is 2-chloroethylsulfanylbenzene.
What is the SMILES notation for 2-chloroethylsulfanylbenzene?
The canonical SMILES for 2-chloroethylsulfanylbenzene is ClCCSc1ccccc1.
What is the InChIKey of 2-chloroethylsulfanylbenzene?
The InChIKey is QDXIHHOPZFCEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClS/c9-6-7-10-8-4-2-1-3-5-8/h1-5H,6-7H2.
What are the key properties of 2-chloroethylsulfanylbenzene?
2-chloroethylsulfanylbenzene has a molecular weight of 172.68 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethylsulfanylbenzene is sourced from PubChem (CID 21702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).