2-methylbutane;methylsulfanylmethylbenzene

C13H22S — CID 143884311

IUPAC2-methylbutane;methylsulfanylmethylbenzene
SMILESCCC(C)C.CSCc1ccccc1
InChIInChI=1S/C8H10S.C5H12/c1-9-7-8-5-3-2-4-6-8;1-4-5(2)3/h2-6H,7H2,1H3;5H,4H2,1-3H3
InChIKeyZNXFCIFWQIZXDG-UHFFFAOYSA-N
MW210.39 g/mol
LogP4.60
Rot. Bonds3

About 2-methylbutane;methylsulfanylmethylbenzene

2-methylbutane;methylsulfanylmethylbenzene (PubChem CID 143884311) has the molecular formula C13H22S and a molecular weight of 210.39 g/mol. Its IUPAC name is 2-methylbutane;methylsulfanylmethylbenzene.

Molecular Properties

Compound Name2-methylbutane;methylsulfanylmethylbenzene
PubChem CID143884311
Molecular FormulaC13H22S
Molecular Weight210.39 g/mol
Exact Mass210.14
IUPAC Name2-methylbutane;methylsulfanylmethylbenzene
SMILESCCC(C)C.CSCc1ccccc1
InChIInChI=1S/C8H10S.C5H12/c1-9-7-8-5-3-2-4-6-8;1-4-5(2)3/h2-6H,7H2,1H3;5H,4H2,1-3H3
InChIKeyZNXFCIFWQIZXDG-UHFFFAOYSA-N
XLogP4.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.39
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-methylbutane;methylsulfanylmethylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;methane;methylsulfanylmethylbenzene
CID 161395103
carbon monoxide;chromium;methylsulfanylmethylbenzene
CID 11000241
ethane;methane;2-methylbutane;tris(2-phenylethylbenzene)
CID 159124725
ethane;2-methylbutane;triphenylsulfanium
CID 165080585
ethane;methoxyethane;methylsulfanylethane;methylsulfanylmethylbenzene;naphthalene
CID 161313469
1,2-dibenzylhydrazine;ethane;2-methylbutane
CID 145412701
4-methylpentan-2-ylsulfanylmethylbenzene
CID 118343527
1-(methylsulfanylmethyl)-4-phenylsulfanylbenzene
CID 143570117
1-benzyl-3-(methylsulfanylmethyl)benzene
CID 123343533
1-(methylsulfanylmethyl)-3-propan-2-ylbenzene
CID 91388847
1-benzylsulfanyl-2-(2-methylpropyl)benzene
CID 57222449
3-methyl-1-methylsulfanylbutane;2-methylpropylbenzene
CID 159689951

Frequently Asked Questions

What is the IUPAC name of 2-methylbutane;methylsulfanylmethylbenzene?
The IUPAC name of 2-methylbutane;methylsulfanylmethylbenzene (CID 143884311) is 2-methylbutane;methylsulfanylmethylbenzene.
What is the SMILES notation for 2-methylbutane;methylsulfanylmethylbenzene?
The canonical SMILES for 2-methylbutane;methylsulfanylmethylbenzene is CCC(C)C.CSCc1ccccc1.
What is the InChIKey of 2-methylbutane;methylsulfanylmethylbenzene?
The InChIKey is ZNXFCIFWQIZXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10S.C5H12/c1-9-7-8-5-3-2-4-6-8;1-4-5(2)3/h2-6H,7H2,1H3;5H,4H2,1-3H3.
What are the key properties of 2-methylbutane;methylsulfanylmethylbenzene?
2-methylbutane;methylsulfanylmethylbenzene has a molecular weight of 210.39 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutane;methylsulfanylmethylbenzene is sourced from PubChem (CID 143884311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).