1-[2-[2-(benzenesulfinyl)-2-chloro-1-methylcyclopropyl]ethyl]-4-methoxybenzene

C19H21ClO2S — CID 101110343

IUPAC1-[2-[2-(benzenesulfinyl)-2-chloro-1-methylcyclopropyl]ethyl]-4-methoxybenzene
SMILESCOc1ccc(CCC2(C)CC2(Cl)S(=O)c2ccccc2)cc1
InChIInChI=1S/C19H21ClO2S/c1-18(13-12-15-8-10-16(22-2)11-9-15)14-19(18,20)23(21)17-6-4-3-5-7-17/h3-11H,12-14H2,1-2H3
InChIKeyJCGDQYVLVXCEOA-UHFFFAOYSA-N
MW348.90 g/mol
LogP4.78
Rot. Bonds6

About 1-[2-[2-(benzenesulfinyl)-2-chloro-1-methylcyclopropyl]ethyl]-4-methoxybenzene

1-[2-[2-(benzenesulfinyl)-2-chloro-1-methylcyclopropyl]ethyl]-4-methoxybenzene (PubChem CID 101110343) has the molecular formula C19H21ClO2S and a molecular weight of 348.90 g/mol. Its IUPAC name is 1-[2-[2-(benzenesulfinyl)-2-chloro-1-methylcyclopropyl]ethyl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[2-[2-(benzenesulfinyl)-2-chloro-1-methylcyclopropyl]ethyl]-4-methoxybenzene
PubChem CID101110343
Molecular FormulaC19H21ClO2S
Molecular Weight348.90 g/mol
Exact Mass348.10
IUPAC Name1-[2-[2-(benzenesulfinyl)-2-chloro-1-methylcyclopropyl]ethyl]-4-methoxybenzene
SMILESCOc1ccc(CCC2(C)CC2(Cl)S(=O)c2ccccc2)cc1
InChIInChI=1S/C19H21ClO2S/c1-18(13-12-15-8-10-16(22-2)11-9-15)14-19(18,20)23(21)17-6-4-3-5-7-17/h3-11H,12-14H2,1-2H3
InChIKeyJCGDQYVLVXCEOA-UHFFFAOYSA-N
XLogP4.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.90
LogP ≤ 54.78
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

1-methoxy-4-[[(R)-phenylsulfinyl]methyl]benzene
CID 40517522
1-[2-[(1R,2S)-2-chloro-1-methylcyclopropyl]ethyl]-4-methoxybenzene
CID 101110349
1-[2-[(1R,2R)-2-chloro-1-methylcyclopropyl]ethyl]-4-methoxybenzene
CID 101110346
1-methoxy-4-(4-phenylbutyl)benzene
CID 15647797
1-[2-(4-methoxyphenyl)ethyl]-3,3-dimethylcyclopentan-1-ol
CID 80698548
1-methoxy-4-[2-(1,3,6,6-tetramethylcyclohex-3-en-1-yl)ethyl]benzene
CID 132606019
1-methoxy-4-(6-phenylhexyl)benzene
CID 54077830
(2S,3S)-1,1,1-trifluoro-5-(4-methoxyphenyl)-3-[(S)-phenylsulfinyl]pentan-2-ol
CID 11864701
2-[2-(4-methoxyphenyl)ethyl]-2-(2-phenylethyl)propanedioic acid
CID 122530743
methyl (2S)-1-[(4-methoxyphenyl)methyl]-4-oxo-2-(2-phenylethyl)azetidine-2-carboxylate
CID 102387644
1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294
phenyl 4-methoxybenzenesulfinate
CID 20694097

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(benzenesulfinyl)-2-chloro-1-methylcyclopropyl]ethyl]-4-methoxybenzene?
The IUPAC name of 1-[2-[2-(benzenesulfinyl)-2-chloro-1-methylcyclopropyl]ethyl]-4-methoxybenzene (CID 101110343) is 1-[2-[2-(benzenesulfinyl)-2-chloro-1-methylcyclopropyl]ethyl]-4-methoxybenzene.
What is the SMILES notation for 1-[2-[2-(benzenesulfinyl)-2-chloro-1-methylcyclopropyl]ethyl]-4-methoxybenzene?
The canonical SMILES for 1-[2-[2-(benzenesulfinyl)-2-chloro-1-methylcyclopropyl]ethyl]-4-methoxybenzene is COc1ccc(CCC2(C)CC2(Cl)S(=O)c2ccccc2)cc1.
What is the InChIKey of 1-[2-[2-(benzenesulfinyl)-2-chloro-1-methylcyclopropyl]ethyl]-4-methoxybenzene?
The InChIKey is JCGDQYVLVXCEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClO2S/c1-18(13-12-15-8-10-16(22-2)11-9-15)14-19(18,20)23(21)17-6-4-3-5-7-17/h3-11H,12-14H2,1-2H3.
What are the key properties of 1-[2-[2-(benzenesulfinyl)-2-chloro-1-methylcyclopropyl]ethyl]-4-methoxybenzene?
1-[2-[2-(benzenesulfinyl)-2-chloro-1-methylcyclopropyl]ethyl]-4-methoxybenzene has a molecular weight of 348.90 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(benzenesulfinyl)-2-chloro-1-methylcyclopropyl]ethyl]-4-methoxybenzene is sourced from PubChem (CID 101110343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).