4-methylpentan-2-ylsulfanylmethylbenzene

C13H20S — CID 118343527

IUPAC4-methylpentan-2-ylsulfanylmethylbenzene
SMILESCC(C)CC(C)SCc1ccccc1
InChIInChI=1S/C13H20S/c1-11(2)9-12(3)14-10-13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3
InChIKeyOKYHWYCWIXZQNM-UHFFFAOYSA-N
MW208.37 g/mol
LogP4.35
Rot. Bonds5

About 4-methylpentan-2-ylsulfanylmethylbenzene

4-methylpentan-2-ylsulfanylmethylbenzene (PubChem CID 118343527) has the molecular formula C13H20S and a molecular weight of 208.37 g/mol. Its IUPAC name is 4-methylpentan-2-ylsulfanylmethylbenzene.

Molecular Properties

Compound Name4-methylpentan-2-ylsulfanylmethylbenzene
PubChem CID118343527
Molecular FormulaC13H20S
Molecular Weight208.37 g/mol
Exact Mass208.13
IUPAC Name4-methylpentan-2-ylsulfanylmethylbenzene
SMILESCC(C)CC(C)SCc1ccccc1
InChIInChI=1S/C13H20S/c1-11(2)9-12(3)14-10-13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3
InChIKeyOKYHWYCWIXZQNM-UHFFFAOYSA-N
XLogP4.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.37
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-benzylsulfanylbutanimidamide
CID 60915407
(1-benzylsulfanyl-2-methylpropyl)benzene
CID 13107886
2-benzylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 55092267
2-methylbutane;methylsulfanylmethylbenzene
CID 143884311
(2S)-2-benzylsulfanyl-N-[(1S)-3-methyl-1-phenylbutyl]propanamide
CID 94020092
phenyl (3S)-3-benzylsulfanylbutanoate
CID 135044856
4-[(4-chlorophenyl)methylsulfanyl]pentan-2-amine
CID 114792499
(2S)-2-[(1S)-1-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid
CID 57185526
O-(4-methylpentan-2-yl) benzylsulfanylmethanethioate
CID 130316568
2-benzylsulfanyl-3-methyl-1-phenylbutan-1-amine
CID 64622173
1-benzylsulfanyl-2-(2-methylpropyl)benzene
CID 57222449
2-(1-phenylpropan-2-ylsulfanyl)propylbenzene
CID 54020094

Frequently Asked Questions

What is the IUPAC name of 4-methylpentan-2-ylsulfanylmethylbenzene?
The IUPAC name of 4-methylpentan-2-ylsulfanylmethylbenzene (CID 118343527) is 4-methylpentan-2-ylsulfanylmethylbenzene.
What is the SMILES notation for 4-methylpentan-2-ylsulfanylmethylbenzene?
The canonical SMILES for 4-methylpentan-2-ylsulfanylmethylbenzene is CC(C)CC(C)SCc1ccccc1.
What is the InChIKey of 4-methylpentan-2-ylsulfanylmethylbenzene?
The InChIKey is OKYHWYCWIXZQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20S/c1-11(2)9-12(3)14-10-13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3.
What are the key properties of 4-methylpentan-2-ylsulfanylmethylbenzene?
4-methylpentan-2-ylsulfanylmethylbenzene has a molecular weight of 208.37 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentan-2-ylsulfanylmethylbenzene is sourced from PubChem (CID 118343527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).