1-(chloromethylsulfanyl)-4-ethylbenzene

C9H11ClS — CID 91880557

IUPAC1-(chloromethylsulfanyl)-4-ethylbenzene
SMILESCCc1ccc(SCCl)cc1
InChIInChI=1S/C9H11ClS/c1-2-8-3-5-9(6-4-8)11-7-10/h3-6H,2,7H2,1H3
InChIKeyFFJTWMGAVNHTOE-UHFFFAOYSA-N
MW186.71 g/mol
LogP3.54
Rot. Bonds3

About 1-(chloromethylsulfanyl)-4-ethylbenzene

1-(chloromethylsulfanyl)-4-ethylbenzene (PubChem CID 91880557) has the molecular formula C9H11ClS and a molecular weight of 186.71 g/mol. Its IUPAC name is 1-(chloromethylsulfanyl)-4-ethylbenzene.

Molecular Properties

Compound Name1-(chloromethylsulfanyl)-4-ethylbenzene
PubChem CID91880557
Molecular FormulaC9H11ClS
Molecular Weight186.71 g/mol
Exact Mass186.03
IUPAC Name1-(chloromethylsulfanyl)-4-ethylbenzene
SMILESCCc1ccc(SCCl)cc1
InChIInChI=1S/C9H11ClS/c1-2-8-3-5-9(6-4-8)11-7-10/h3-6H,2,7H2,1H3
InChIKeyFFJTWMGAVNHTOE-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

1-ethyl-4-methylsulfanylbenzene
CID 142218139
4-[(4-ethylphenyl)methylsulfanyl]benzenethiol
CID 59131549
4-(chloromethylsulfanyl)aniline
CID 91880555
1,4-diethylbenzene;ethane
CID 91207141
alumane;1,4-diethylbenzene
CID 174296012
1-(2,2-dimethoxyethylsulfanyl)-4-ethylbenzene
CID 67157111
1-ethyl-4-methylsulfanylbenzene;methanamine
CID 168997767
1-(chloromethylsulfanyl)-4-phenylbenzene
CID 117059590
1,4-diethylbenzene;ethane;methane
CID 166131756
N-[(4-ethylphenyl)sulfanylmethyl]cyclopropanamine
CID 117032934
chloro-(4-ethylphenyl)silane
CID 123146480
dichloro-(4-ethylphenyl)borane
CID 131853911

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethylsulfanyl)-4-ethylbenzene?
The IUPAC name of 1-(chloromethylsulfanyl)-4-ethylbenzene (CID 91880557) is 1-(chloromethylsulfanyl)-4-ethylbenzene.
What is the SMILES notation for 1-(chloromethylsulfanyl)-4-ethylbenzene?
The canonical SMILES for 1-(chloromethylsulfanyl)-4-ethylbenzene is CCc1ccc(SCCl)cc1.
What is the InChIKey of 1-(chloromethylsulfanyl)-4-ethylbenzene?
The InChIKey is FFJTWMGAVNHTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClS/c1-2-8-3-5-9(6-4-8)11-7-10/h3-6H,2,7H2,1H3.
What are the key properties of 1-(chloromethylsulfanyl)-4-ethylbenzene?
1-(chloromethylsulfanyl)-4-ethylbenzene 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-(chloromethylsulfanyl)-4-ethylbenzene is sourced from PubChem (CID 91880557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).