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

C17H19ClS — CID 79218072

IUPAC1-[chloro-(2-methylsulfanylphenyl)methyl]-4-propan-2-ylbenzene
SMILESCSc1ccccc1C(Cl)c1ccc(C(C)C)cc1
InChIInChI=1S/C17H19ClS/c1-12(2)13-8-10-14(11-9-13)17(18)15-6-4-5-7-16(15)19-3/h4-12,17H,1-3H3
InChIKeyIMFXSEIEZVBKIP-UHFFFAOYSA-N
MW290.86 g/mol
LogP5.86
Rot. Bonds4

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

1-[chloro-(2-methylsulfanylphenyl)methyl]-4-propan-2-ylbenzene (PubChem CID 79218072) has the molecular formula C17H19ClS and a molecular weight of 290.86 g/mol. Its IUPAC name is 1-[chloro-(2-methylsulfanylphenyl)methyl]-4-propan-2-ylbenzene.

Molecular Properties

Compound Name1-[chloro-(2-methylsulfanylphenyl)methyl]-4-propan-2-ylbenzene
PubChem CID79218072
Molecular FormulaC17H19ClS
Molecular Weight290.86 g/mol
Exact Mass290.09
IUPAC Name1-[chloro-(2-methylsulfanylphenyl)methyl]-4-propan-2-ylbenzene
SMILESCSc1ccccc1C(Cl)c1ccc(C(C)C)cc1
InChIInChI=1S/C17H19ClS/c1-12(2)13-8-10-14(11-9-13)17(18)15-6-4-5-7-16(15)19-3/h4-12,17H,1-3H3
InChIKeyIMFXSEIEZVBKIP-UHFFFAOYSA-N
XLogP5.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.86
LogP ≤ 55.86
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-[chloro-(2-methylsulfanylphenyl)methyl]-4-propan-2-yloxybenzene
CID 79217300
1,2-dichloro-3-[chloro-(4-propan-2-ylphenyl)methyl]benzene
CID 55199111
1-(2-methylsulfanylphenyl)-2-(4-propan-2-ylphenyl)ethanamine
CID 115844363
2-bromo-4-[chloro-(2-methylsulfanylphenyl)methyl]-1-methoxybenzene
CID 79217642
1-[chloro-(4-propan-2-ylphenyl)methyl]-2,3-dimethylbenzene
CID 63435435
1-[chloro-(2-ethoxyphenyl)methyl]-4-propan-2-ylbenzene
CID 63435434
[1-(2-methylsulfanylphenyl)-2-(4-propan-2-ylphenyl)ethyl]hydrazine
CID 105297270
1-[chloro-(2-methylsulfanylphenyl)methyl]-4-methylnaphthalene
CID 79212013
1-(1-chloroethyl)-2-[2-(1-chloroethyl)phenyl]sulfanylbenzene
CID 66735184
2-methyl-1-(2-methylsulfanylphenyl)propan-1-ol
CID 115840237
2-[chloro-(2-methylsulfanylphenyl)methyl]-1-methoxy-4-methylbenzene
CID 79217079
1-(3,4-dichlorophenyl)-N-methyl-1-(2-methylsulfanylphenyl)methanamine
CID 79215705

Frequently Asked Questions

What is the IUPAC name of 1-[chloro-(2-methylsulfanylphenyl)methyl]-4-propan-2-ylbenzene?
The IUPAC name of 1-[chloro-(2-methylsulfanylphenyl)methyl]-4-propan-2-ylbenzene (CID 79218072) is 1-[chloro-(2-methylsulfanylphenyl)methyl]-4-propan-2-ylbenzene.
What is the SMILES notation for 1-[chloro-(2-methylsulfanylphenyl)methyl]-4-propan-2-ylbenzene?
The canonical SMILES for 1-[chloro-(2-methylsulfanylphenyl)methyl]-4-propan-2-ylbenzene is CSc1ccccc1C(Cl)c1ccc(C(C)C)cc1.
What is the InChIKey of 1-[chloro-(2-methylsulfanylphenyl)methyl]-4-propan-2-ylbenzene?
The InChIKey is IMFXSEIEZVBKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClS/c1-12(2)13-8-10-14(11-9-13)17(18)15-6-4-5-7-16(15)19-3/h4-12,17H,1-3H3.
What are the key properties of 1-[chloro-(2-methylsulfanylphenyl)methyl]-4-propan-2-ylbenzene?
1-[chloro-(2-methylsulfanylphenyl)methyl]-4-propan-2-ylbenzene has a molecular weight of 290.86 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro-(2-methylsulfanylphenyl)methyl]-4-propan-2-ylbenzene is sourced from PubChem (CID 79218072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).