ethane;1-(2-methylpropyl)-2-methylsulfanylbenzene

C13H22S — CID 177025711

IUPACethane;1-(2-methylpropyl)-2-methylsulfanylbenzene
SMILESCC.CSc1ccccc1CC(C)C
InChIInChI=1S/C11H16S.C2H6/c1-9(2)8-10-6-4-5-7-11(10)12-3;1-2/h4-7,9H,8H2,1-3H3;1-2H3
InChIKeyBDELJVAOBKZXOR-UHFFFAOYSA-N
MW210.39 g/mol
LogP4.63
Rot. Bonds3

About ethane;1-(2-methylpropyl)-2-methylsulfanylbenzene

ethane;1-(2-methylpropyl)-2-methylsulfanylbenzene (PubChem CID 177025711) has the molecular formula C13H22S and a molecular weight of 210.39 g/mol. Its IUPAC name is ethane;1-(2-methylpropyl)-2-methylsulfanylbenzene.

Molecular Properties

Compound Nameethane;1-(2-methylpropyl)-2-methylsulfanylbenzene
PubChem CID177025711
Molecular FormulaC13H22S
Molecular Weight210.39 g/mol
Exact Mass210.14
IUPAC Nameethane;1-(2-methylpropyl)-2-methylsulfanylbenzene
SMILESCC.CSc1ccccc1CC(C)C
InChIInChI=1S/C11H16S.C2H6/c1-9(2)8-10-6-4-5-7-11(10)12-3;1-2/h4-7,9H,8H2,1-3H3;1-2H3
InChIKeyBDELJVAOBKZXOR-UHFFFAOYSA-N
XLogP4.63
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 ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,2-bis(2-methylpropyl)benzene;hydrate
CID 172819121
1-benzylsulfanyl-2-(2-methylpropyl)benzene
CID 57222449
1-[(methyldisulfanyl)methyl]-2-(2-methylpropyl)benzene
CID 129072158
methane;1-methyl-2-(2-methylpropyl)benzene
CID 142148493
1-methylsulfanyl-2-prop-2-ynylbenzene
CID 19849500
1-(ethoxymethyl)-2-methylsulfanylbenzene
CID 91470135
azane;[2-(2-methylpropyl)phenyl]methanamine
CID 174953175
bis[2-(2-methylpropyl)phenyl]phosphane
CID 69478192
2-(2-methylpropyl)phenol;propane
CID 158609255
(2R)-2-N-[(2-methylsulfanylphenyl)methyl]propane-1,2-diamine
CID 104867977
1-methylsulfanyl-2-(3-phenylpropyl)benzene
CID 174929017
1-N,1-N-diethyl-2-N-[(2-methylsulfanylphenyl)methyl]propane-1,2-diamine
CID 113408523

Frequently Asked Questions

What is the IUPAC name of ethane;1-(2-methylpropyl)-2-methylsulfanylbenzene?
The IUPAC name of ethane;1-(2-methylpropyl)-2-methylsulfanylbenzene (CID 177025711) is ethane;1-(2-methylpropyl)-2-methylsulfanylbenzene.
What is the SMILES notation for ethane;1-(2-methylpropyl)-2-methylsulfanylbenzene?
The canonical SMILES for ethane;1-(2-methylpropyl)-2-methylsulfanylbenzene is CC.CSc1ccccc1CC(C)C.
What is the InChIKey of ethane;1-(2-methylpropyl)-2-methylsulfanylbenzene?
The InChIKey is BDELJVAOBKZXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16S.C2H6/c1-9(2)8-10-6-4-5-7-11(10)12-3;1-2/h4-7,9H,8H2,1-3H3;1-2H3.
What are the key properties of ethane;1-(2-methylpropyl)-2-methylsulfanylbenzene?
ethane;1-(2-methylpropyl)-2-methylsulfanylbenzene has a molecular weight of 210.39 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(2-methylpropyl)-2-methylsulfanylbenzene is sourced from PubChem (CID 177025711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).