ethane;2-methylpropylbenzene;2-methylpropylsulfonylbenzene

C24H40O2S — CID 160599750

IUPACethane;2-methylpropylbenzene;2-methylpropylsulfonylbenzene
SMILESCC.CC.CC(C)CS(=O)(=O)c1ccccc1.CC(C)Cc1ccccc1
InChIInChI=1S/C10H14O2S.C10H14.2C2H6/c1-9(2)8-13(11,12)10-6-4-3-5-7-10;1-9(2)8-10-6-4-3-5-7-10;2*1-2/h3-7,9H,8H2,1-2H3;3-7,9H,8H2,1-2H3;2*1-2H3
InChIKeyRECNPXRVJIEDRJ-UHFFFAOYSA-N
MW392.65 g/mol
LogP7.05
Rot. Bonds5

About ethane;2-methylpropylbenzene;2-methylpropylsulfonylbenzene

ethane;2-methylpropylbenzene;2-methylpropylsulfonylbenzene (PubChem CID 160599750) has the molecular formula C24H40O2S and a molecular weight of 392.65 g/mol. Its IUPAC name is ethane;2-methylpropylbenzene;2-methylpropylsulfonylbenzene.

Molecular Properties

Compound Nameethane;2-methylpropylbenzene;2-methylpropylsulfonylbenzene
PubChem CID160599750
Molecular FormulaC24H40O2S
Molecular Weight392.65 g/mol
Exact Mass392.27
IUPAC Nameethane;2-methylpropylbenzene;2-methylpropylsulfonylbenzene
SMILESCC.CC.CC(C)CS(=O)(=O)c1ccccc1.CC(C)Cc1ccccc1
InChIInChI=1S/C10H14O2S.C10H14.2C2H6/c1-9(2)8-13(11,12)10-6-4-3-5-7-10;1-9(2)8-10-6-4-3-5-7-10;2*1-2/h3-7,9H,8H2,1-2H3;3-7,9H,8H2,1-2H3;2*1-2H3
InChIKeyRECNPXRVJIEDRJ-UHFFFAOYSA-N
XLogP7.05
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.65
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;2-methylpropylbenzene
CID 162200929
1-(benzenesulfonyl)propan-2-amine
CID 62917209
(2S)-1-(benzenesulfonyl)propan-2-ol
CID 11127286
[(2S)-2-(benzenesulfonylmethyl)but-3-enyl]benzene
CID 101036585
N,N-bis[4-(2-methylpropyl)phenyl]benzenesulfonamide
CID 141472327
formic acid;2-methylpropylbenzene
CID 162001374
benzenesulfonate;bis(tribenzyl(methyl)phosphanium)
CID 158781349
3-(benzenesulfonyl)-2-methylpropan-1-amine
CID 64698178
3-(benzenesulfonyl)-2-methylpropan-1-ol
CID 13480680
(2S)-1-(4-methylphenyl)sulfonyl-3-phenylpropan-2-ol
CID 14640296
1-(2-methylpropyl)-4-(2-phenylethyl)benzene
CID 56625667
1-bromo-4-(2-methylpropylsulfonyl)benzene
CID 56776816

Frequently Asked Questions

What is the IUPAC name of ethane;2-methylpropylbenzene;2-methylpropylsulfonylbenzene?
The IUPAC name of ethane;2-methylpropylbenzene;2-methylpropylsulfonylbenzene (CID 160599750) is ethane;2-methylpropylbenzene;2-methylpropylsulfonylbenzene.
What is the SMILES notation for ethane;2-methylpropylbenzene;2-methylpropylsulfonylbenzene?
The canonical SMILES for ethane;2-methylpropylbenzene;2-methylpropylsulfonylbenzene is CC.CC.CC(C)CS(=O)(=O)c1ccccc1.CC(C)Cc1ccccc1.
What is the InChIKey of ethane;2-methylpropylbenzene;2-methylpropylsulfonylbenzene?
The InChIKey is RECNPXRVJIEDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2S.C10H14.2C2H6/c1-9(2)8-13(11,12)10-6-4-3-5-7-10;1-9(2)8-10-6-4-3-5-7-10;2*1-2/h3-7,9H,8H2,1-2H3;3-7,9H,8H2,1-2H3;2*1-2H3.
What are the key properties of ethane;2-methylpropylbenzene;2-methylpropylsulfonylbenzene?
ethane;2-methylpropylbenzene;2-methylpropylsulfonylbenzene has a molecular weight of 392.65 g/mol, XLogP of 7.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylpropylbenzene;2-methylpropylsulfonylbenzene is sourced from PubChem (CID 160599750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).