1-ethyl-2-[(1S)-1-methylsulfonylpentyl]benzene

C14H22O2S — CID 91798437

IUPAC1-ethyl-2-[(1S)-1-methylsulfonylpentyl]benzene
SMILESCCCC[C@@H](c1ccccc1CC)S(C)(=O)=O
InChIInChI=1S/C14H22O2S/c1-4-6-11-14(17(3,15)16)13-10-8-7-9-12(13)5-2/h7-10,14H,4-6,11H2,1-3H3/t14-/m0/s1
InChIKeyACGFVSKICBVSBN-AWEZNQCLSA-N
MW254.39 g/mol
LogP3.52
Rot. Bonds6

About 1-ethyl-2-[(1S)-1-methylsulfonylpentyl]benzene

1-ethyl-2-[(1S)-1-methylsulfonylpentyl]benzene (PubChem CID 91798437) has the molecular formula C14H22O2S and a molecular weight of 254.39 g/mol. Its IUPAC name is 1-ethyl-2-[(1S)-1-methylsulfonylpentyl]benzene.

Molecular Properties

Compound Name1-ethyl-2-[(1S)-1-methylsulfonylpentyl]benzene
PubChem CID91798437
Molecular FormulaC14H22O2S
Molecular Weight254.39 g/mol
Exact Mass254.13
IUPAC Name1-ethyl-2-[(1S)-1-methylsulfonylpentyl]benzene
SMILESCCCC[C@@H](c1ccccc1CC)S(C)(=O)=O
InChIInChI=1S/C14H22O2S/c1-4-6-11-14(17(3,15)16)13-10-8-7-9-12(13)5-2/h7-10,14H,4-6,11H2,1-3H3/t14-/m0/s1
InChIKeyACGFVSKICBVSBN-AWEZNQCLSA-N
XLogP3.52
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.39
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-ethyl-2-[(2S)-pentan-2-yl]benzene
CID 144927407
1-(2-ethylphenyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 115820254
ethane;1-ethyl-2-hexan-3-ylbenzene
CID 165145601
1-(2-methylphenyl)heptadecane-1-sulfonic acid
CID 23043373
1-butyl-2-[1-(2-butylphenyl)ethyl]benzene
CID 19828902
[(1S)-1-tert-butylsulfonylpentyl]benzene
CID 91798440
potassium bis(2-butylphenyl)methanesulfonate
CID 139619690
sodium 2-octan-4-ylbenzenesulfonate
CID 90257128
[2-[(1R)-1-aminopentyl]phenyl]methanol
CID 55297220
2-(2-ethylphenyl)-2-fluoroacetic acid
CID 105425429
[2-(1-phenylpentyl)phenyl]methanol
CID 10587076
(1R)-1-(2-ethylphenyl)-2-methoxyethanamine
CID 146013091

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1S)-1-methylsulfonylpentyl]benzene?
The IUPAC name of 1-ethyl-2-[(1S)-1-methylsulfonylpentyl]benzene (CID 91798437) is 1-ethyl-2-[(1S)-1-methylsulfonylpentyl]benzene.
What is the SMILES notation for 1-ethyl-2-[(1S)-1-methylsulfonylpentyl]benzene?
The canonical SMILES for 1-ethyl-2-[(1S)-1-methylsulfonylpentyl]benzene is CCCC[C@@H](c1ccccc1CC)S(C)(=O)=O.
What is the InChIKey of 1-ethyl-2-[(1S)-1-methylsulfonylpentyl]benzene?
The InChIKey is ACGFVSKICBVSBN-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H22O2S/c1-4-6-11-14(17(3,15)16)13-10-8-7-9-12(13)5-2/h7-10,14H,4-6,11H2,1-3H3/t14-/m0/s1.
What are the key properties of 1-ethyl-2-[(1S)-1-methylsulfonylpentyl]benzene?
1-ethyl-2-[(1S)-1-methylsulfonylpentyl]benzene has a molecular weight of 254.39 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1S)-1-methylsulfonylpentyl]benzene is sourced from PubChem (CID 91798437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).