1-(chloromethyl)-2-ethylsulfanylbenzene

C9H11ClS — CID 12888292

IUPAC1-(chloromethyl)-2-ethylsulfanylbenzene
SMILESCCSc1ccccc1CCl
InChIInChI=1S/C9H11ClS/c1-2-11-9-6-4-3-5-8(9)7-10/h3-6H,2,7H2,1H3
InChIKeyWAKJNQNYRVAWFW-UHFFFAOYSA-N
MW186.71 g/mol
LogP3.54
Rot. Bonds3

About 1-(chloromethyl)-2-ethylsulfanylbenzene

1-(chloromethyl)-2-ethylsulfanylbenzene (PubChem CID 12888292) has the molecular formula C9H11ClS and a molecular weight of 186.71 g/mol. Its IUPAC name is 1-(chloromethyl)-2-ethylsulfanylbenzene.

Molecular Properties

Compound Name1-(chloromethyl)-2-ethylsulfanylbenzene
PubChem CID12888292
Molecular FormulaC9H11ClS
Molecular Weight186.71 g/mol
Exact Mass186.03
IUPAC Name1-(chloromethyl)-2-ethylsulfanylbenzene
SMILESCCSc1ccccc1CCl
InChIInChI=1S/C9H11ClS/c1-2-11-9-6-4-3-5-8(9)7-10/h3-6H,2,7H2,1H3
InChIKeyWAKJNQNYRVAWFW-UHFFFAOYSA-N
XLogP3.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.71
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Benzyl 2-chloroethyl sulfide
CID 78036
1-Methyl-2-(methylsulfanyl)benzene
CID 259743
3-Chloropropyl phenyl sulfide
CID 269606
4-(Ethylthio)toluene
CID 136431
1-(Chloromethyl)-4-(methylthio)benzene
CID 70128
1-Chloro-2-methyl-3-(methylthio)benzene
CID 14801176
Benzene, 1-(ethylthio)-3-methyl-
CID 141922
Chloromethyl p-Tolyl Sulfide
CID 1502059
1-(Chloromethyl)-2-(methylsulfonyl)benzene
CID 16641699
3-Chloropropyl P-tolyl sulfone
CID 242409
Propyl P-tolyl sulfide
CID 597180
1-(Chloromethyl)-2-(methylsulfanyl)benzene
CID 12414582

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-2-ethylsulfanylbenzene?
The IUPAC name of 1-(chloromethyl)-2-ethylsulfanylbenzene (CID 12888292) is 1-(chloromethyl)-2-ethylsulfanylbenzene.
What is the SMILES notation for 1-(chloromethyl)-2-ethylsulfanylbenzene?
The canonical SMILES for 1-(chloromethyl)-2-ethylsulfanylbenzene is CCSc1ccccc1CCl.
What is the InChIKey of 1-(chloromethyl)-2-ethylsulfanylbenzene?
The InChIKey is WAKJNQNYRVAWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClS/c1-2-11-9-6-4-3-5-8(9)7-10/h3-6H,2,7H2,1H3.
What are the key properties of 1-(chloromethyl)-2-ethylsulfanylbenzene?
1-(chloromethyl)-2-ethylsulfanylbenzene has a molecular weight of 186.71 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-2-ethylsulfanylbenzene is sourced from PubChem (CID 12888292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).