1-methyl-4-(2-phenylsulfanylpropan-2-yl)benzene

C16H18S — CID 59356782

IUPAC1-methyl-4-(2-phenylsulfanylpropan-2-yl)benzene
SMILESCc1ccc(C(C)(C)Sc2ccccc2)cc1
InChIInChI=1S/C16H18S/c1-13-9-11-14(12-10-13)16(2,3)17-15-7-5-4-6-8-15/h4-12H,1-3H3
InChIKeyMKXPMWRPCFVHEB-UHFFFAOYSA-N
MW242.39 g/mol
LogP5.02
Rot. Bonds3

About 1-methyl-4-(2-phenylsulfanylpropan-2-yl)benzene

1-methyl-4-(2-phenylsulfanylpropan-2-yl)benzene (PubChem CID 59356782) has the molecular formula C16H18S and a molecular weight of 242.39 g/mol. Its IUPAC name is 1-methyl-4-(2-phenylsulfanylpropan-2-yl)benzene.

Molecular Properties

Compound Name1-methyl-4-(2-phenylsulfanylpropan-2-yl)benzene
PubChem CID59356782
Molecular FormulaC16H18S
Molecular Weight242.39 g/mol
Exact Mass242.11
IUPAC Name1-methyl-4-(2-phenylsulfanylpropan-2-yl)benzene
SMILESCc1ccc(C(C)(C)Sc2ccccc2)cc1
InChIInChI=1S/C16H18S/c1-13-9-11-14(12-10-13)16(2,3)17-15-7-5-4-6-8-15/h4-12H,1-3H3
InChIKeyMKXPMWRPCFVHEB-UHFFFAOYSA-N
XLogP5.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500242.39
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(2-phenylsulfanylpropan-2-yl)benzene?
The IUPAC name of 1-methyl-4-(2-phenylsulfanylpropan-2-yl)benzene (CID 59356782) is 1-methyl-4-(2-phenylsulfanylpropan-2-yl)benzene.
What is the SMILES notation for 1-methyl-4-(2-phenylsulfanylpropan-2-yl)benzene?
The canonical SMILES for 1-methyl-4-(2-phenylsulfanylpropan-2-yl)benzene is Cc1ccc(C(C)(C)Sc2ccccc2)cc1.
What is the InChIKey of 1-methyl-4-(2-phenylsulfanylpropan-2-yl)benzene?
The InChIKey is MKXPMWRPCFVHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18S/c1-13-9-11-14(12-10-13)16(2,3)17-15-7-5-4-6-8-15/h4-12H,1-3H3.
What are the key properties of 1-methyl-4-(2-phenylsulfanylpropan-2-yl)benzene?
1-methyl-4-(2-phenylsulfanylpropan-2-yl)benzene has a molecular weight of 242.39 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(2-phenylsulfanylpropan-2-yl)benzene is sourced from PubChem (CID 59356782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).