1-butan-2-yl-4-methylsulfanylbenzene;ethane

C13H22S — CID 143774583

IUPAC1-butan-2-yl-4-methylsulfanylbenzene;ethane
SMILESCC.CCC(C)c1ccc(SC)cc1
InChIInChI=1S/C11H16S.C2H6/c1-4-9(2)10-5-7-11(12-3)8-6-10;1-2/h5-9H,4H2,1-3H3;1-2H3
InChIKeySOOZBVCDBMIBNH-UHFFFAOYSA-N
MW210.39 g/mol
LogP4.95
Rot. Bonds3

About 1-butan-2-yl-4-methylsulfanylbenzene;ethane

1-butan-2-yl-4-methylsulfanylbenzene;ethane (PubChem CID 143774583) has the molecular formula C13H22S and a molecular weight of 210.39 g/mol. Its IUPAC name is 1-butan-2-yl-4-methylsulfanylbenzene;ethane.

Molecular Properties

Compound Name1-butan-2-yl-4-methylsulfanylbenzene;ethane
PubChem CID143774583
Molecular FormulaC13H22S
Molecular Weight210.39 g/mol
Exact Mass210.14
IUPAC Name1-butan-2-yl-4-methylsulfanylbenzene;ethane
SMILESCC.CCC(C)c1ccc(SC)cc1
InChIInChI=1S/C11H16S.C2H6/c1-4-9(2)10-5-7-11(12-3)8-6-10;1-2/h5-9H,4H2,1-3H3;1-2H3
InChIKeySOOZBVCDBMIBNH-UHFFFAOYSA-N
XLogP4.95
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 ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-butan-2-yl-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 43230072
3-(4-methylsulfanylphenyl)butane-1-thiol
CID 83935928
1-butan-2-yl-4-fluorobenzene
CID 11829648
1-(4-methylsulfanylphenyl)propan-1-ol
CID 55269333
1-butan-2-yl-4-chlorobenzene;ethane
CID 91162250
(1R)-2-methyl-1-(4-methylsulfanylphenyl)butan-1-amine;hydrochloride
CID 171212740
1-[bis(4-methylsulfanylphenyl)methyl]-4-methylsulfanylbenzene
CID 15747198
(1S)-1-[4-[(2S)-butan-2-yl]phenyl]ethanamine
CID 7026226
2-(4-butan-2-ylphenyl)sulfanylpropanoic acid
CID 116852395
(1S)-1-(4-methylsulfanylphenyl)ethanamine;hydrochloride
CID 53484788
(4-butan-2-ylphenyl)azanium chloride
CID 91157612
N-(4-butan-2-ylphenyl)-4-propan-2-yl-N-(4-propan-2-ylphenyl)aniline;ethane
CID 143909835

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-methylsulfanylbenzene;ethane?
The IUPAC name of 1-butan-2-yl-4-methylsulfanylbenzene;ethane (CID 143774583) is 1-butan-2-yl-4-methylsulfanylbenzene;ethane.
What is the SMILES notation for 1-butan-2-yl-4-methylsulfanylbenzene;ethane?
The canonical SMILES for 1-butan-2-yl-4-methylsulfanylbenzene;ethane is CC.CCC(C)c1ccc(SC)cc1.
What is the InChIKey of 1-butan-2-yl-4-methylsulfanylbenzene;ethane?
The InChIKey is SOOZBVCDBMIBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16S.C2H6/c1-4-9(2)10-5-7-11(12-3)8-6-10;1-2/h5-9H,4H2,1-3H3;1-2H3.
What are the key properties of 1-butan-2-yl-4-methylsulfanylbenzene;ethane?
1-butan-2-yl-4-methylsulfanylbenzene;ethane has a molecular weight of 210.39 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-methylsulfanylbenzene;ethane is sourced from PubChem (CID 143774583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).