1-[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-N-methylethenamine;sulfane

C13H19NO2S — CID 158722582

IUPAC1-[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-N-methylethenamine;sulfane
SMILESC=C(NC)[C@H]1Cc2cc(OC)c(OC)cc21.S
InChIInChI=1S/C13H17NO2.H2S/c1-8(14-2)10-5-9-6-12(15-3)13(16-4)7-11(9)10;/h6-7,10,14H,1,5H2,2-4H3;1H2/t10-;/m1./s1
InChIKeyIKCGJWUJXSSNIU-HNCPQSOCSA-N
MW253.37 g/mol
LogP2.19
Rot. Bonds4

About 1-[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-N-methylethenamine;sulfane

1-[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-N-methylethenamine;sulfane (PubChem CID 158722582) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 1-[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-N-methylethenamine;sulfane.

Molecular Properties

Compound Name1-[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-N-methylethenamine;sulfane
PubChem CID158722582
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name1-[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-N-methylethenamine;sulfane
SMILESC=C(NC)[C@H]1Cc2cc(OC)c(OC)cc21.S
InChIInChI=1S/C13H17NO2.H2S/c1-8(14-2)10-5-9-6-12(15-3)13(16-4)7-11(9)10;/h6-7,10,14H,1,5H2,2-4H3;1H2/t10-;/m1./s1
InChIKeyIKCGJWUJXSSNIU-HNCPQSOCSA-N
XLogP2.19
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-N-methylethenamine;sulfane with MolForge

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Related Compounds

3,4-dimethoxy-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 45101397
(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl chloride
CID 88889516
(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carboxylate
CID 7055845
5,6-dimethoxy-2,3-dihydro-1H-indene-1,2-diol
CID 71395890
1-(6,7-dimethoxy-3-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-N-methylmethanamine
CID 84633542
(7S)-3-methoxy-4-methylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid
CID 7055821
(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile;sulfane
CID 159291041
7-(iodomethyl)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene
CID 46849743
5,6-dimethoxy-N-methyl-3-oxo-1,2-dihydroindene-1-carboxamide
CID 82159610
3-[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]propan-1-amine
CID 68972528
(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

Frequently Asked Questions

What is the IUPAC name of 1-[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-N-methylethenamine;sulfane?
The IUPAC name of 1-[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-N-methylethenamine;sulfane (CID 158722582) is 1-[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-N-methylethenamine;sulfane.
What is the SMILES notation for 1-[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-N-methylethenamine;sulfane?
The canonical SMILES for 1-[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-N-methylethenamine;sulfane is C=C(NC)[C@H]1Cc2cc(OC)c(OC)cc21.S.
What is the InChIKey of 1-[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-N-methylethenamine;sulfane?
The InChIKey is IKCGJWUJXSSNIU-HNCPQSOCSA-N. The full InChI is InChI=1S/C13H17NO2.H2S/c1-8(14-2)10-5-9-6-12(15-3)13(16-4)7-11(9)10;/h6-7,10,14H,1,5H2,2-4H3;1H2/t10-;/m1./s1.
What are the key properties of 1-[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-N-methylethenamine;sulfane?
1-[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-N-methylethenamine;sulfane has a molecular weight of 253.37 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-N-methylethenamine;sulfane is sourced from PubChem (CID 158722582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).