1-[chloro-(4-methylsulfanylphenyl)methyl]-4-propan-2-yloxybenzene

C17H19ClOS — CID 79217227

IUPAC1-[chloro-(4-methylsulfanylphenyl)methyl]-4-propan-2-yloxybenzene
SMILESCSc1ccc(C(Cl)c2ccc(OC(C)C)cc2)cc1
InChIInChI=1S/C17H19ClOS/c1-12(2)19-15-8-4-13(5-9-15)17(18)14-6-10-16(20-3)11-7-14/h4-12,17H,1-3H3
InChIKeyOIUWDMIHBZLONS-UHFFFAOYSA-N
MW306.86 g/mol
LogP5.52
Rot. Bonds5

About 1-[chloro-(4-methylsulfanylphenyl)methyl]-4-propan-2-yloxybenzene

1-[chloro-(4-methylsulfanylphenyl)methyl]-4-propan-2-yloxybenzene (PubChem CID 79217227) has the molecular formula C17H19ClOS and a molecular weight of 306.86 g/mol. Its IUPAC name is 1-[chloro-(4-methylsulfanylphenyl)methyl]-4-propan-2-yloxybenzene.

Molecular Properties

Compound Name1-[chloro-(4-methylsulfanylphenyl)methyl]-4-propan-2-yloxybenzene
PubChem CID79217227
Molecular FormulaC17H19ClOS
Molecular Weight306.86 g/mol
Exact Mass306.08
IUPAC Name1-[chloro-(4-methylsulfanylphenyl)methyl]-4-propan-2-yloxybenzene
SMILESCSc1ccc(C(Cl)c2ccc(OC(C)C)cc2)cc1
InChIInChI=1S/C17H19ClOS/c1-12(2)19-15-8-4-13(5-9-15)17(18)14-6-10-16(20-3)11-7-14/h4-12,17H,1-3H3
InChIKeyOIUWDMIHBZLONS-UHFFFAOYSA-N
XLogP5.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.86
LogP ≤ 55.52
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-[chloro-(4-methoxyphenyl)methyl]-4-propan-2-yloxybenzene
CID 61085205
1-[chloro-(4-propan-2-yloxyphenyl)methyl]-3,5-difluorobenzene
CID 63432827
1-[chloro-(2-methylsulfanylphenyl)methyl]-4-propan-2-yloxybenzene
CID 79217300
trichloro-(4-propan-2-yloxyphenyl)silane
CID 69462595
S-(4-propan-2-yloxyphenyl)thiohydroxylamine
CID 117033766
1-bromo-4-(4-propan-2-yloxyphenyl)sulfanylbenzene
CID 137385958
2-chloro-4-[chloro-(4-methylsulfanylphenyl)methyl]-1-methoxybenzene
CID 79217437
2-bromo-5-[chloro-(4-propan-2-yloxyphenyl)methyl]thiophene
CID 63432334
1-(difluoromethyl)-4-propan-2-yloxybenzene
CID 130057921
(1S)-1-(4-propan-2-yloxyphenyl)ethanamine
CID 7446792
1-chloro-3-[chloro-(4-propan-2-yloxyphenyl)methyl]-2-methylbenzene
CID 107099070
2-chloro-1-[chloro-(4-propan-2-yloxyphenyl)methyl]-4-methylbenzene
CID 106862927

Frequently Asked Questions

What is the IUPAC name of 1-[chloro-(4-methylsulfanylphenyl)methyl]-4-propan-2-yloxybenzene?
The IUPAC name of 1-[chloro-(4-methylsulfanylphenyl)methyl]-4-propan-2-yloxybenzene (CID 79217227) is 1-[chloro-(4-methylsulfanylphenyl)methyl]-4-propan-2-yloxybenzene.
What is the SMILES notation for 1-[chloro-(4-methylsulfanylphenyl)methyl]-4-propan-2-yloxybenzene?
The canonical SMILES for 1-[chloro-(4-methylsulfanylphenyl)methyl]-4-propan-2-yloxybenzene is CSc1ccc(C(Cl)c2ccc(OC(C)C)cc2)cc1.
What is the InChIKey of 1-[chloro-(4-methylsulfanylphenyl)methyl]-4-propan-2-yloxybenzene?
The InChIKey is OIUWDMIHBZLONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClOS/c1-12(2)19-15-8-4-13(5-9-15)17(18)14-6-10-16(20-3)11-7-14/h4-12,17H,1-3H3.
What are the key properties of 1-[chloro-(4-methylsulfanylphenyl)methyl]-4-propan-2-yloxybenzene?
1-[chloro-(4-methylsulfanylphenyl)methyl]-4-propan-2-yloxybenzene has a molecular weight of 306.86 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro-(4-methylsulfanylphenyl)methyl]-4-propan-2-yloxybenzene is sourced from PubChem (CID 79217227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).