(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile;sulfane

C11H13NO2S — CID 159291041

IUPAC(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile;sulfane
SMILESCOc1cc2c(cc1OC)[C@@H](C#N)C2.S
InChIInChI=1S/C11H11NO2.H2S/c1-13-10-4-7-3-8(6-12)9(7)5-11(10)14-2;/h4-5,8H,3H2,1-2H3;1H2/t8-;/m1./s1
InChIKeyLACWLKGSHVJFRJ-DDWIOCJRSA-N
MW223.30 g/mol
LogP1.98
Rot. Bonds2

About (7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile;sulfane

(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile;sulfane (PubChem CID 159291041) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is (7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile;sulfane.

Molecular Properties

Compound Name(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile;sulfane
PubChem CID159291041
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile;sulfane
SMILESCOc1cc2c(cc1OC)[C@@H](C#N)C2.S
InChIInChI=1S/C11H11NO2.H2S/c1-13-10-4-7-3-8(6-12)9(7)5-11(10)14-2;/h4-5,8H,3H2,1-2H3;1H2/t8-;/m1./s1
InChIKeyLACWLKGSHVJFRJ-DDWIOCJRSA-N
XLogP1.98
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)acetonitrile
CID 19092198
5,6-dimethoxy-2,3-dihydro-1H-indene-1,2-diol
CID 71395890
(1S,9S)-4,5,12,13-tetramethoxy-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene-17-carbaldehyde
CID 11793456
7-(iodomethyl)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene
CID 46849743
(7S)-3,4-dimethoxy-7-propylbicyclo[4.2.0]octa-1,3,5-triene
CID 147197844
[(7S)-7-(aminomethyl)-4-methoxy-3-bicyclo[4.2.0]octa-1,3,5-trienyl] hypochlorite
CID 134409805
1-[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-N-methylethenamine;sulfane
CID 158722582
(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl chloride
CID 88889516
1-[(7R)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-N,N-dimethylmethanamine
CID 175747114
(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carboxylate
CID 7055845
5,6-dimethoxy-N,N-dimethyl-2,3-dihydro-1H-inden-2-amine
CID 12009520
(1S,4S)-7,8-dimethoxy-1,4-dimethyl-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 97007339

Frequently Asked Questions

What is the IUPAC name of (7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile;sulfane?
The IUPAC name of (7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile;sulfane (CID 159291041) is (7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile;sulfane.
What is the SMILES notation for (7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile;sulfane?
The canonical SMILES for (7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile;sulfane is COc1cc2c(cc1OC)[C@@H](C#N)C2.S.
What is the InChIKey of (7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile;sulfane?
The InChIKey is LACWLKGSHVJFRJ-DDWIOCJRSA-N. The full InChI is InChI=1S/C11H11NO2.H2S/c1-13-10-4-7-3-8(6-12)9(7)5-11(10)14-2;/h4-5,8H,3H2,1-2H3;1H2/t8-;/m1./s1.
What are the key properties of (7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile;sulfane?
(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile;sulfane has a molecular weight of 223.30 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile;sulfane is sourced from PubChem (CID 159291041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).