1-(2-chloroethylsulfanyl)-2-methoxy-4,5-dimethylbenzene

C11H15ClOS — CID 117033356

IUPAC1-(2-chloroethylsulfanyl)-2-methoxy-4,5-dimethylbenzene
SMILESCOc1cc(C)c(C)cc1SCCCl
InChIInChI=1S/C11H15ClOS/c1-8-6-10(13-3)11(7-9(8)2)14-5-4-12/h6-7H,4-5H2,1-3H3
InChIKeyCLUIOLRSOSGTKA-UHFFFAOYSA-N
MW230.76 g/mol
LogP3.64
Rot. Bonds4

About 1-(2-chloroethylsulfanyl)-2-methoxy-4,5-dimethylbenzene

1-(2-chloroethylsulfanyl)-2-methoxy-4,5-dimethylbenzene (PubChem CID 117033356) has the molecular formula C11H15ClOS and a molecular weight of 230.76 g/mol. Its IUPAC name is 1-(2-chloroethylsulfanyl)-2-methoxy-4,5-dimethylbenzene.

Molecular Properties

Compound Name1-(2-chloroethylsulfanyl)-2-methoxy-4,5-dimethylbenzene
PubChem CID117033356
Molecular FormulaC11H15ClOS
Molecular Weight230.76 g/mol
Exact Mass230.05
IUPAC Name1-(2-chloroethylsulfanyl)-2-methoxy-4,5-dimethylbenzene
SMILESCOc1cc(C)c(C)cc1SCCCl
InChIInChI=1S/C11H15ClOS/c1-8-6-10(13-3)11(7-9(8)2)14-5-4-12/h6-7H,4-5H2,1-3H3
InChIKeyCLUIOLRSOSGTKA-UHFFFAOYSA-N
XLogP3.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.76
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-methoxy-4,5-dimethylphenyl)sulfanylmethanol
CID 117033384
2-amino-3-(2-methoxy-4,5-dimethylphenyl)sulfanylpropanoic acid
CID 117034719
3-[(2-methoxy-4,5-dimethylphenyl)sulfanylmethyl]oxetane
CID 117032014
1-(2-methoxy-4,5-dimethylphenyl)sulfanyl-3-(methylamino)propan-2-ol
CID 112501254
1-(2-chloroethyl)-2-methoxy-4,5-dimethylbenzene
CID 82469330
1-(3-chloropropylsulfanyl)-2-methoxybenzene
CID 57163919
2-(2-methoxy-4,5-dimethylphenyl)sulfanyl-2-methylpropan-1-ol
CID 116852285
N-(2-chloroethyl)-2-methoxy-4,5-dimethylaniline
CID 115214578
1-methoxy-4-methoxysulfanyl-2,5-dimethylbenzene
CID 117035950
1,4-dimethoxy-2,5-dimethylbenzene;dihydrochloride
CID 172845974
1-(3-chloropropyl)-2,5-dimethoxy-4-methylbenzene
CID 116926660
1-butylsulfanyl-4-(4-butylsulfanyl-2,5-dimethoxyphenyl)-2,5-dimethoxybenzene
CID 53240944

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethylsulfanyl)-2-methoxy-4,5-dimethylbenzene?
The IUPAC name of 1-(2-chloroethylsulfanyl)-2-methoxy-4,5-dimethylbenzene (CID 117033356) is 1-(2-chloroethylsulfanyl)-2-methoxy-4,5-dimethylbenzene.
What is the SMILES notation for 1-(2-chloroethylsulfanyl)-2-methoxy-4,5-dimethylbenzene?
The canonical SMILES for 1-(2-chloroethylsulfanyl)-2-methoxy-4,5-dimethylbenzene is COc1cc(C)c(C)cc1SCCCl.
What is the InChIKey of 1-(2-chloroethylsulfanyl)-2-methoxy-4,5-dimethylbenzene?
The InChIKey is CLUIOLRSOSGTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClOS/c1-8-6-10(13-3)11(7-9(8)2)14-5-4-12/h6-7H,4-5H2,1-3H3.
What are the key properties of 1-(2-chloroethylsulfanyl)-2-methoxy-4,5-dimethylbenzene?
1-(2-chloroethylsulfanyl)-2-methoxy-4,5-dimethylbenzene has a molecular weight of 230.76 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethylsulfanyl)-2-methoxy-4,5-dimethylbenzene is sourced from PubChem (CID 117033356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).