[3-[(E)-5-(benzenesulfonyl)-3-methylpent-3-enyl]-2-methyloxiran-2-yl]methanol

C16H22O4S — CID 10968930

IUPAC[3-[(E)-5-(benzenesulfonyl)-3-methylpent-3-enyl]-2-methyloxiran-2-yl]methanol
SMILESC/C(=C\CS(=O)(=O)c1ccccc1)CCC1OC1(C)CO
InChIInChI=1S/C16H22O4S/c1-13(8-9-15-16(2,12-17)20-15)10-11-21(18,19)14-6-4-3-5-7-14/h3-7,10,15,17H,8-9,11-12H2,1-2H3/b13-10+
InChIKeyJGLWTRSNRWLRAJ-JLHYYAGUSA-N
MW310.41 g/mol
LogP2.34
Rot. Bonds7

About [3-[(E)-5-(benzenesulfonyl)-3-methylpent-3-enyl]-2-methyloxiran-2-yl]methanol

[3-[(E)-5-(benzenesulfonyl)-3-methylpent-3-enyl]-2-methyloxiran-2-yl]methanol (PubChem CID 10968930) has the molecular formula C16H22O4S and a molecular weight of 310.41 g/mol. Its IUPAC name is [3-[(E)-5-(benzenesulfonyl)-3-methylpent-3-enyl]-2-methyloxiran-2-yl]methanol.

Molecular Properties

Compound Name[3-[(E)-5-(benzenesulfonyl)-3-methylpent-3-enyl]-2-methyloxiran-2-yl]methanol
PubChem CID10968930
Molecular FormulaC16H22O4S
Molecular Weight310.41 g/mol
Exact Mass310.12
IUPAC Name[3-[(E)-5-(benzenesulfonyl)-3-methylpent-3-enyl]-2-methyloxiran-2-yl]methanol
SMILESC/C(=C\CS(=O)(=O)c1ccccc1)CCC1OC1(C)CO
InChIInChI=1S/C16H22O4S/c1-13(8-9-15-16(2,12-17)20-15)10-11-21(18,19)14-6-4-3-5-7-14/h3-7,10,15,17H,8-9,11-12H2,1-2H3/b13-10+
InChIKeyJGLWTRSNRWLRAJ-JLHYYAGUSA-N
XLogP2.34
TPSA66.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.41
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(S)-3-((2R,3R,4R,5S)-5-Allyl-3-hydroxy-4-((phenylsulfonyl)methyl)tetrahydrofuran-2-yl)propane-1,2-diol
CID 58077742
(1R)-1-[(2S,3S)-3-butyl-2-tert-butylsulfonyloxiran-2-yl]-3-phenylpropan-1-ol
CID 10784342
(1R)-1-[(2S,3S)-3-butyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]propan-1-ol
CID 10852607
1-[(Benzenesulfonyl)(methoxy)methyl]cyclohexan-1-ol
CID 13215962
(3R,4S,6R)-4-(benzenesulfonyl)-3-ethyl-6-methyloxan-3-ol
CID 101176021
[(2R,3R,4S,5R)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]methanol
CID 134844362
[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]methanol
CID 134844363
(3R,4R,5R)-2-(benzenesulfonylmethyl)-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol
CID 134882909
(2S)-2-[(2R,5S)-5-[3-(benzenesulfonyl)-1-hydroxypropyl]-5-methyloxolan-2-yl]-6-methylhept-5-en-2-ol
CID 134931274
(3S)-2-(benzenesulfonyl)undecane-1,3-diol
CID 134983534
(E)-8-(benzenesulfonyl)-2,6-dimethylundec-6-en-10-yne-2,3-diol
CID 135021768
[(2S)-2-hydroxy-2-[(2S)-6-methyl-6-phenylsulfanyloxan-2-yl]ethyl] methanesulfonate
CID 135050634

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-5-(benzenesulfonyl)-3-methylpent-3-enyl]-2-methyloxiran-2-yl]methanol?
The IUPAC name of [3-[(E)-5-(benzenesulfonyl)-3-methylpent-3-enyl]-2-methyloxiran-2-yl]methanol (CID 10968930) is [3-[(E)-5-(benzenesulfonyl)-3-methylpent-3-enyl]-2-methyloxiran-2-yl]methanol.
What is the SMILES notation for [3-[(E)-5-(benzenesulfonyl)-3-methylpent-3-enyl]-2-methyloxiran-2-yl]methanol?
The canonical SMILES for [3-[(E)-5-(benzenesulfonyl)-3-methylpent-3-enyl]-2-methyloxiran-2-yl]methanol is C/C(=C\CS(=O)(=O)c1ccccc1)CCC1OC1(C)CO.
What is the InChIKey of [3-[(E)-5-(benzenesulfonyl)-3-methylpent-3-enyl]-2-methyloxiran-2-yl]methanol?
The InChIKey is JGLWTRSNRWLRAJ-JLHYYAGUSA-N. The full InChI is InChI=1S/C16H22O4S/c1-13(8-9-15-16(2,12-17)20-15)10-11-21(18,19)14-6-4-3-5-7-14/h3-7,10,15,17H,8-9,11-12H2,1-2H3/b13-10+.
What are the key properties of [3-[(E)-5-(benzenesulfonyl)-3-methylpent-3-enyl]-2-methyloxiran-2-yl]methanol?
[3-[(E)-5-(benzenesulfonyl)-3-methylpent-3-enyl]-2-methyloxiran-2-yl]methanol has a molecular weight of 310.41 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-5-(benzenesulfonyl)-3-methylpent-3-enyl]-2-methyloxiran-2-yl]methanol is sourced from PubChem (CID 10968930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).