3-methyl-1-methylsulfanylbutane;2-methylpropylbenzene

C16H28S — CID 159689951

IUPAC3-methyl-1-methylsulfanylbutane;2-methylpropylbenzene
SMILESCC(C)Cc1ccccc1.CSCCC(C)C
InChIInChI=1S/C10H14.C6H14S/c1-9(2)8-10-6-4-3-5-7-10;1-6(2)4-5-7-3/h3-7,9H,8H2,1-2H3;6H,4-5H2,1-3H3
InChIKeyMWGYPDUFPUWXHL-UHFFFAOYSA-N
MW252.47 g/mol
LogP5.28
Rot. Bonds5

About 3-methyl-1-methylsulfanylbutane;2-methylpropylbenzene

3-methyl-1-methylsulfanylbutane;2-methylpropylbenzene (PubChem CID 159689951) has the molecular formula C16H28S and a molecular weight of 252.47 g/mol. Its IUPAC name is 3-methyl-1-methylsulfanylbutane;2-methylpropylbenzene.

Molecular Properties

Compound Name3-methyl-1-methylsulfanylbutane;2-methylpropylbenzene
PubChem CID159689951
Molecular FormulaC16H28S
Molecular Weight252.47 g/mol
Exact Mass252.19
IUPAC Name3-methyl-1-methylsulfanylbutane;2-methylpropylbenzene
SMILESCC(C)Cc1ccccc1.CSCCC(C)C
InChIInChI=1S/C10H14.C6H14S/c1-9(2)8-10-6-4-3-5-7-10;1-6(2)4-5-7-3/h3-7,9H,8H2,1-2H3;6H,4-5H2,1-3H3
InChIKeyMWGYPDUFPUWXHL-UHFFFAOYSA-N
XLogP5.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.47
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

ethane;2-methylpropylbenzene
CID 162200929
1-[4-(2-methylpropyl)phenyl]-3-methylsulfanylpropan-1-amine
CID 116831500
1-(2-methylpropyl)-4-(2-phenylethyl)benzene
CID 56625667
1-fluoro-4-(2-methylpropyl)benzene;2-methylpropylbenzene
CID 145233135
formic acid;2-methylpropylbenzene
CID 162001374
methane;2-methylpropylbenzene;pentane
CID 162015938
2-amino-4-methylsulfanylbutanoic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 158339063
N-(4-methylsulfanylbutan-2-yl)-4-phenylbutan-2-amine
CID 115639050
1-deuterio-2-(2-methylpropyl)benzene
CID 18666415
bis(2,3-dimethylbutane);bis(2-methylpropane);bis(2-methylpropan-1-ol);bis(2-methylpropylbenzene)
CID 162250352
(2R)-2-azaniumyl-4-methylsulfanylbutanoate;(2S)-2-azaniumyl-3-phenylpropanoate
CID 139060676
4-methylsulfanyl-2-(1-phenylpropan-2-ylcarbamoylamino)butanoic acid
CID 63010780

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-methylsulfanylbutane;2-methylpropylbenzene?
The IUPAC name of 3-methyl-1-methylsulfanylbutane;2-methylpropylbenzene (CID 159689951) is 3-methyl-1-methylsulfanylbutane;2-methylpropylbenzene.
What is the SMILES notation for 3-methyl-1-methylsulfanylbutane;2-methylpropylbenzene?
The canonical SMILES for 3-methyl-1-methylsulfanylbutane;2-methylpropylbenzene is CC(C)Cc1ccccc1.CSCCC(C)C.
What is the InChIKey of 3-methyl-1-methylsulfanylbutane;2-methylpropylbenzene?
The InChIKey is MWGYPDUFPUWXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14.C6H14S/c1-9(2)8-10-6-4-3-5-7-10;1-6(2)4-5-7-3/h3-7,9H,8H2,1-2H3;6H,4-5H2,1-3H3.
What are the key properties of 3-methyl-1-methylsulfanylbutane;2-methylpropylbenzene?
3-methyl-1-methylsulfanylbutane;2-methylpropylbenzene has a molecular weight of 252.47 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-methylsulfanylbutane;2-methylpropylbenzene is sourced from PubChem (CID 159689951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).