1-methyl-3-(2-methylsulfanylbutyl)benzene

C12H18S — CID 91134843

IUPAC1-methyl-3-(2-methylsulfanylbutyl)benzene
SMILESCCC(Cc1cccc(C)c1)SC
InChIInChI=1S/C12H18S/c1-4-12(13-3)9-11-7-5-6-10(2)8-11/h5-8,12H,4,9H2,1-3H3
InChIKeyUBHYWSWUWYRRMQ-UHFFFAOYSA-N
MW194.34 g/mol
LogP3.68
Rot. Bonds4

About 1-methyl-3-(2-methylsulfanylbutyl)benzene

1-methyl-3-(2-methylsulfanylbutyl)benzene (PubChem CID 91134843) has the molecular formula C12H18S and a molecular weight of 194.34 g/mol. Its IUPAC name is 1-methyl-3-(2-methylsulfanylbutyl)benzene.

Molecular Properties

Compound Name1-methyl-3-(2-methylsulfanylbutyl)benzene
PubChem CID91134843
Molecular FormulaC12H18S
Molecular Weight194.34 g/mol
Exact Mass194.11
IUPAC Name1-methyl-3-(2-methylsulfanylbutyl)benzene
SMILESCCC(Cc1cccc(C)c1)SC
InChIInChI=1S/C12H18S/c1-4-12(13-3)9-11-7-5-6-10(2)8-11/h5-8,12H,4,9H2,1-3H3
InChIKeyUBHYWSWUWYRRMQ-UHFFFAOYSA-N
XLogP3.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.34
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-chlorobutyl)-3-methylbenzene
CID 63016853
3-methyl-1-(3-methylphenyl)pentan-2-amine
CID 62388327
2-[(3-methylphenyl)methyl]propane-1,3-diol
CID 79001620
3-methyl-4-(3-methylphenyl)butan-2-ol
CID 22157927
N-ethyl-2-[(3-methylphenyl)methyl]butan-1-amine
CID 62530963
ethane;bis(1-ethyl-3-methylbenzene)
CID 142878274
N-ethyl-1-(3-methylphenyl)-4-methylsulfanylbutan-2-amine
CID 105091227
3-methoxy-1-(3-methylphenyl)pentan-2-amine
CID 116715238
(2R)-2-methyl-3-(3-methylphenyl)propan-1-amine
CID 42325732
3-methyl-2-[(3-methylphenyl)methyl]butanal
CID 83829594
1-ethyl-3-methylbenzene;methanamine
CID 167447790
3-ethoxy-1-(3-methylphenyl)pentan-2-ol
CID 116711208

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2-methylsulfanylbutyl)benzene?
The IUPAC name of 1-methyl-3-(2-methylsulfanylbutyl)benzene (CID 91134843) is 1-methyl-3-(2-methylsulfanylbutyl)benzene.
What is the SMILES notation for 1-methyl-3-(2-methylsulfanylbutyl)benzene?
The canonical SMILES for 1-methyl-3-(2-methylsulfanylbutyl)benzene is CCC(Cc1cccc(C)c1)SC.
What is the InChIKey of 1-methyl-3-(2-methylsulfanylbutyl)benzene?
The InChIKey is UBHYWSWUWYRRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18S/c1-4-12(13-3)9-11-7-5-6-10(2)8-11/h5-8,12H,4,9H2,1-3H3.
What are the key properties of 1-methyl-3-(2-methylsulfanylbutyl)benzene?
1-methyl-3-(2-methylsulfanylbutyl)benzene has a molecular weight of 194.34 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2-methylsulfanylbutyl)benzene is sourced from PubChem (CID 91134843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).