Benzyl 2-chloroethyl sulfide

C9H11ClS — CID 78036

IUPAC2-chloroethylsulfanylmethylbenzene
SMILESC1=CC=C(C=C1)CSCCCl
InChIInChI=1S/C9H11ClS/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKeyUQSMMTFBNJUPGW-UHFFFAOYSA-N
MW186.70 g/mol
LogP3.00
Rot. Bonds4

About Benzyl 2-chloroethyl sulfide

Benzyl 2-chloroethyl sulfide (PubChem CID 78036) has the molecular formula C9H11ClS and a molecular weight of 186.70 g/mol. Its IUPAC name is 2-chloroethylsulfanylmethylbenzene.

Molecular Properties

Compound NameBenzyl 2-chloroethyl sulfide
PubChem CID78036
Molecular FormulaC9H11ClS
Molecular Weight186.70 g/mol
Exact Mass186.03
IUPAC Name2-chloroethylsulfanylmethylbenzene
SMILESC1=CC=C(C=C1)CSCCCl
InChIInChI=1S/C9H11ClS/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKeyUQSMMTFBNJUPGW-UHFFFAOYSA-N
XLogP3.00
TPSA25.30 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity89

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.70
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Benzyl Thiocyanate
CID 18170
Dibenzyl sulfide
CID 10867
Benzyl methyl sulfide
CID 13016
Cinnamyl chloride
CID 639658
Benzene, (3-chloro-1-propenyl)-
CID 94242
2-Phenyl-1,3-dithiane
CID 21547
Benzyl Chloromethyl Sulfide
CID 319930
(((2-Chloroethyl)sulfonyl)methyl)benzene
CID 99230
Allyl(benzyl)sulfide
CID 232030
Sulfoxide, benzyl vinyl
CID 99276
2-Phenyl-1,3-dithiolane
CID 21830
2-Styryl-1,3-dithiolane
CID 6433440

Frequently Asked Questions

What is the IUPAC name of Benzyl 2-chloroethyl sulfide?
The IUPAC name of Benzyl 2-chloroethyl sulfide (CID 78036) is 2-chloroethylsulfanylmethylbenzene.
What is the SMILES notation for Benzyl 2-chloroethyl sulfide?
The canonical SMILES for Benzyl 2-chloroethyl sulfide is C1=CC=C(C=C1)CSCCCl.
What is the InChIKey of Benzyl 2-chloroethyl sulfide?
The InChIKey is UQSMMTFBNJUPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClS/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5H,6-8H2.
What are the key properties of Benzyl 2-chloroethyl sulfide?
Benzyl 2-chloroethyl sulfide has a molecular weight of 186.70 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for Benzyl 2-chloroethyl sulfide is sourced from PubChem (CID 78036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).