1-[chloro-(2-methylsulfanylphenyl)methyl]-4-methylnaphthalene

C19H17ClS — CID 79212013

IUPAC1-[chloro-(2-methylsulfanylphenyl)methyl]-4-methylnaphthalene
SMILESCSc1ccccc1C(Cl)c1ccc(C)c2ccccc12
InChIInChI=1S/C19H17ClS/c1-13-11-12-16(15-8-4-3-7-14(13)15)19(20)17-9-5-6-10-18(17)21-2/h3-12,19H,1-2H3
InChIKeyNRFFMAFLBFBIJB-UHFFFAOYSA-N
MW312.87 g/mol
LogP6.20
Rot. Bonds3

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

1-[chloro-(2-methylsulfanylphenyl)methyl]-4-methylnaphthalene (PubChem CID 79212013) has the molecular formula C19H17ClS and a molecular weight of 312.87 g/mol. Its IUPAC name is 1-[chloro-(2-methylsulfanylphenyl)methyl]-4-methylnaphthalene.

Molecular Properties

Compound Name1-[chloro-(2-methylsulfanylphenyl)methyl]-4-methylnaphthalene
PubChem CID79212013
Molecular FormulaC19H17ClS
Molecular Weight312.87 g/mol
Exact Mass312.07
IUPAC Name1-[chloro-(2-methylsulfanylphenyl)methyl]-4-methylnaphthalene
SMILESCSc1ccccc1C(Cl)c1ccc(C)c2ccccc12
InChIInChI=1S/C19H17ClS/c1-13-11-12-16(15-8-4-3-7-14(13)15)19(20)17-9-5-6-10-18(17)21-2/h3-12,19H,1-2H3
InChIKeyNRFFMAFLBFBIJB-UHFFFAOYSA-N
XLogP6.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.87
LogP ≤ 56.20
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-(3-chloro-2-methylphenyl)methyl]-4-methylnaphthalene
CID 107099272
1-[chloro-(2-chloro-4-methylphenyl)methyl]-4-methylnaphthalene
CID 106863171
1-[chloro-(3-chloro-4-fluorophenyl)methyl]-4-methylnaphthalene
CID 82876216
4-[chloro-(4-methylnaphthalen-1-yl)methyl]-2-methylfuran
CID 114822588
1-[chloro-(2-methylsulfanylphenyl)methyl]-4-propan-2-ylbenzene
CID 79218072
1-bromo-4-[chloro-(2-fluoro-3-methylphenyl)methyl]naphthalene
CID 81482247
2-[chloro-(2-methylsulfanylphenyl)methyl]-1-methoxy-4-methylbenzene
CID 79217079
1-(difluoromethyl)-4-methylnaphthalene
CID 53408199
2-bromo-4-[chloro-(4-methylnaphthalen-1-yl)methyl]thiophene
CID 114021666
2-[chloro-(2-methylsulfanylphenyl)methyl]-1-ethoxy-4-methylbenzene
CID 79206729
1-chloro-4-[chloro-(2,4-dimethylphenyl)methyl]naphthalene
CID 79592602
1-[chloro-(2-methylsulfanylphenyl)methyl]-4-propan-2-yloxybenzene
CID 79217300

Frequently Asked Questions

What is the IUPAC name of 1-[chloro-(2-methylsulfanylphenyl)methyl]-4-methylnaphthalene?
The IUPAC name of 1-[chloro-(2-methylsulfanylphenyl)methyl]-4-methylnaphthalene (CID 79212013) is 1-[chloro-(2-methylsulfanylphenyl)methyl]-4-methylnaphthalene.
What is the SMILES notation for 1-[chloro-(2-methylsulfanylphenyl)methyl]-4-methylnaphthalene?
The canonical SMILES for 1-[chloro-(2-methylsulfanylphenyl)methyl]-4-methylnaphthalene is CSc1ccccc1C(Cl)c1ccc(C)c2ccccc12.
What is the InChIKey of 1-[chloro-(2-methylsulfanylphenyl)methyl]-4-methylnaphthalene?
The InChIKey is NRFFMAFLBFBIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClS/c1-13-11-12-16(15-8-4-3-7-14(13)15)19(20)17-9-5-6-10-18(17)21-2/h3-12,19H,1-2H3.
What are the key properties of 1-[chloro-(2-methylsulfanylphenyl)methyl]-4-methylnaphthalene?
1-[chloro-(2-methylsulfanylphenyl)methyl]-4-methylnaphthalene has a molecular weight of 312.87 g/mol, XLogP of 6.20, 3 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-methylnaphthalene is sourced from PubChem (CID 79212013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).