(1R,6S)-6-(benzenesulfonyl)-3-trimethylsilyloxycyclohex-3-ene-1-carbonitrile

C16H21NO3SSi — CID 11110455

IUPAC(1R,6S)-6-(benzenesulfonyl)-3-trimethylsilyloxycyclohex-3-ene-1-carbonitrile
SMILESC[Si](C)(C)OC1=CC[C@H](S(=O)(=O)c2ccccc2)[C@@H](C#N)C1
InChIInChI=1S/C16H21NO3SSi/c1-22(2,3)20-14-9-10-16(13(11-14)12-17)21(18,19)15-7-5-4-6-8-15/h4-9,13,16H,10-11H2,1-3H3/t13-,16+/m1/s1
InChIKeyGQCKPFPZMPFFPY-CJNGLKHVSA-N
MW335.50 g/mol
LogP3.50
Rot. Bonds4

About (1R,6S)-6-(benzenesulfonyl)-3-trimethylsilyloxycyclohex-3-ene-1-carbonitrile

(1R,6S)-6-(benzenesulfonyl)-3-trimethylsilyloxycyclohex-3-ene-1-carbonitrile (PubChem CID 11110455) has the molecular formula C16H21NO3SSi and a molecular weight of 335.50 g/mol. Its IUPAC name is (1R,6S)-6-(benzenesulfonyl)-3-trimethylsilyloxycyclohex-3-ene-1-carbonitrile.

Molecular Properties

Compound Name(1R,6S)-6-(benzenesulfonyl)-3-trimethylsilyloxycyclohex-3-ene-1-carbonitrile
PubChem CID11110455
Molecular FormulaC16H21NO3SSi
Molecular Weight335.50 g/mol
Exact Mass335.10
IUPAC Name(1R,6S)-6-(benzenesulfonyl)-3-trimethylsilyloxycyclohex-3-ene-1-carbonitrile
SMILESC[Si](C)(C)OC1=CC[C@H](S(=O)(=O)c2ccccc2)[C@@H](C#N)C1
InChIInChI=1S/C16H21NO3SSi/c1-22(2,3)20-14-9-10-16(13(11-14)12-17)21(18,19)15-7-5-4-6-8-15/h4-9,13,16H,10-11H2,1-3H3/t13-,16+/m1/s1
InChIKeyGQCKPFPZMPFFPY-CJNGLKHVSA-N
XLogP3.50
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.50
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(1R,6S)-6-(benzenesulfonyl)-4-trimethylsilyloxycyclohex-3-ene-1-carbonitrile
CID 11056788
2-[3-[Tert-butyl(dimethyl)silyl]oxypropyl]-2-(4-methylphenyl)sulfonylpent-4-enenitrile
CID 135019013
[(4R)-6-(benzenesulfonyl)-4-methylhexoxy]-tert-butyl-dimethylsilane
CID 11100736
[7-(Benzenesulfonyl)-3-ethylheptan-3-yl]oxy-trimethylsilane
CID 19791069
[(2R)-1-(benzenesulfonyl)-3-ethyl-2-methylpentan-3-yl]oxy-trimethylsilane
CID 139609427
(2Z,4R,5R,8E)-4,8,11,11-tetramethyl-5-phenylsulfanyl-3-trimethylsilyloxycycloundeca-2,8-diene-1-carbonitrile
CID 10502618
[(1S,5R)-4-(benzenesulfonyl)-2-bicyclo[3.2.1]octa-2,6-dienyl]oxy-tert-butyl-dimethylsilane
CID 10547574
(2S,3S,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethyl-6-phenylsulfanylhexanenitrile
CID 10938065
(2R,3S,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethyl-6-phenylsulfanylhexanenitrile
CID 11047492
(3R,5R)-3-(benzenesulfonylmethyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhexanenitrile
CID 11827446
[3-(Benzenesulfonyl)cyclohexen-1-yl]oxy-tert-butyl-dimethylsilane
CID 15414681
[6-(Benzenesulfonyl)-4-methylhexoxy]-tert-butyl-dimethylsilane
CID 21729998

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-6-(benzenesulfonyl)-3-trimethylsilyloxycyclohex-3-ene-1-carbonitrile?
The IUPAC name of (1R,6S)-6-(benzenesulfonyl)-3-trimethylsilyloxycyclohex-3-ene-1-carbonitrile (CID 11110455) is (1R,6S)-6-(benzenesulfonyl)-3-trimethylsilyloxycyclohex-3-ene-1-carbonitrile.
What is the SMILES notation for (1R,6S)-6-(benzenesulfonyl)-3-trimethylsilyloxycyclohex-3-ene-1-carbonitrile?
The canonical SMILES for (1R,6S)-6-(benzenesulfonyl)-3-trimethylsilyloxycyclohex-3-ene-1-carbonitrile is C[Si](C)(C)OC1=CC[C@H](S(=O)(=O)c2ccccc2)[C@@H](C#N)C1.
What is the InChIKey of (1R,6S)-6-(benzenesulfonyl)-3-trimethylsilyloxycyclohex-3-ene-1-carbonitrile?
The InChIKey is GQCKPFPZMPFFPY-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H21NO3SSi/c1-22(2,3)20-14-9-10-16(13(11-14)12-17)21(18,19)15-7-5-4-6-8-15/h4-9,13,16H,10-11H2,1-3H3/t13-,16+/m1/s1.
What are the key properties of (1R,6S)-6-(benzenesulfonyl)-3-trimethylsilyloxycyclohex-3-ene-1-carbonitrile?
(1R,6S)-6-(benzenesulfonyl)-3-trimethylsilyloxycyclohex-3-ene-1-carbonitrile has a molecular weight of 335.50 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-6-(benzenesulfonyl)-3-trimethylsilyloxycyclohex-3-ene-1-carbonitrile is sourced from PubChem (CID 11110455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).