1-(2-methylpentan-2-yl)-3-methylsulfanylbenzene

C13H20S — CID 138736079

IUPAC1-(2-methylpentan-2-yl)-3-methylsulfanylbenzene
SMILESCCCC(C)(C)c1cccc(SC)c1
InChIInChI=1S/C13H20S/c1-5-9-13(2,3)11-7-6-8-12(10-11)14-4/h6-8,10H,5,9H2,1-4H3
InChIKeyQSQUIANKOGWOBY-UHFFFAOYSA-N
MW208.37 g/mol
LogP4.49
Rot. Bonds4

About 1-(2-methylpentan-2-yl)-3-methylsulfanylbenzene

1-(2-methylpentan-2-yl)-3-methylsulfanylbenzene (PubChem CID 138736079) has the molecular formula C13H20S and a molecular weight of 208.37 g/mol. Its IUPAC name is 1-(2-methylpentan-2-yl)-3-methylsulfanylbenzene.

Molecular Properties

Compound Name1-(2-methylpentan-2-yl)-3-methylsulfanylbenzene
PubChem CID138736079
Molecular FormulaC13H20S
Molecular Weight208.37 g/mol
Exact Mass208.13
IUPAC Name1-(2-methylpentan-2-yl)-3-methylsulfanylbenzene
SMILESCCCC(C)(C)c1cccc(SC)c1
InChIInChI=1S/C13H20S/c1-5-9-13(2,3)11-7-6-8-12(10-11)14-4/h6-8,10H,5,9H2,1-4H3
InChIKeyQSQUIANKOGWOBY-UHFFFAOYSA-N
XLogP4.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.37
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(2S)-2-(3-methylsulfanylphenyl)pentan-2-ol
CID 97294313
(2R)-2-amino-2-(3-methylsulfanylphenyl)propanoic acid
CID 130721988
1-ethyl-3-methylsulfanylbenzene
CID 14944133
N-(3-methylpentan-3-yl)-3-methylsulfanylaniline
CID 146436544
2,6-bis(2-methylpentan-2-yl)phenol
CID 19809768
tributyl-(3-methylsulfanylphenyl)stannane
CID 90487814
(2S)-2-(3-fluorophenyl)pentan-2-ol
CID 93299056
(2R,3R)-1-(dimethylamino)-2-methyl-3-(3-methylsulfanylphenyl)pentan-3-ol;hydrochloride
CID 162309732
N-dodecyl-3-methylsulfanylaniline
CID 63489797
4-(3-ethylphenyl)-4-methylpentan-1-amine
CID 70653652
1-(2-methylpentan-2-yl)-3,5-bis(trifluoromethyl)benzene
CID 129136157
S-(3-tert-butylphenyl)thiohydroxylamine
CID 121369608

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpentan-2-yl)-3-methylsulfanylbenzene?
The IUPAC name of 1-(2-methylpentan-2-yl)-3-methylsulfanylbenzene (CID 138736079) is 1-(2-methylpentan-2-yl)-3-methylsulfanylbenzene.
What is the SMILES notation for 1-(2-methylpentan-2-yl)-3-methylsulfanylbenzene?
The canonical SMILES for 1-(2-methylpentan-2-yl)-3-methylsulfanylbenzene is CCCC(C)(C)c1cccc(SC)c1.
What is the InChIKey of 1-(2-methylpentan-2-yl)-3-methylsulfanylbenzene?
The InChIKey is QSQUIANKOGWOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20S/c1-5-9-13(2,3)11-7-6-8-12(10-11)14-4/h6-8,10H,5,9H2,1-4H3.
What are the key properties of 1-(2-methylpentan-2-yl)-3-methylsulfanylbenzene?
1-(2-methylpentan-2-yl)-3-methylsulfanylbenzene has a molecular weight of 208.37 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpentan-2-yl)-3-methylsulfanylbenzene is sourced from PubChem (CID 138736079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).