(4aR,10bR)-2-amino-4,4-dimethyl-5,10b-dihydro-4aH-thiopyrano[3,4-c]chromene-1-carbonitrile

C15H16N2OS — CID 944683

IUPAC(4aR,10bR)-2-amino-4,4-dimethyl-5,10b-dihydro-4aH-thiopyrano[3,4-c]chromene-1-carbonitrile
SMILESCC1(C)SC(N)=C(C#N)[C@H]2c3ccccc3OC[C@@H]21
InChIInChI=1S/C15H16N2OS/c1-15(2)11-8-18-12-6-4-3-5-9(12)13(11)10(7-16)14(17)19-15/h3-6,11,13H,8,17H2,1-2H3/t11-,13+/m0/s1
InChIKeyATNHWYMDPHHPMO-WCQYABFASA-N
MW272.37 g/mol
LogP3.00
Rot. Bonds

About (4aR,10bR)-2-amino-4,4-dimethyl-5,10b-dihydro-4aH-thiopyrano[3,4-c]chromene-1-carbonitrile

(4aR,10bR)-2-amino-4,4-dimethyl-5,10b-dihydro-4aH-thiopyrano[3,4-c]chromene-1-carbonitrile (PubChem CID 944683) has the molecular formula C15H16N2OS and a molecular weight of 272.37 g/mol. Its IUPAC name is (4aR,10bR)-2-amino-4,4-dimethyl-5,10b-dihydro-4aH-thiopyrano[3,4-c]chromene-1-carbonitrile.

Molecular Properties

Compound Name(4aR,10bR)-2-amino-4,4-dimethyl-5,10b-dihydro-4aH-thiopyrano[3,4-c]chromene-1-carbonitrile
PubChem CID944683
Molecular FormulaC15H16N2OS
Molecular Weight272.37 g/mol
Exact Mass272.10
IUPAC Name(4aR,10bR)-2-amino-4,4-dimethyl-5,10b-dihydro-4aH-thiopyrano[3,4-c]chromene-1-carbonitrile
SMILESCC1(C)SC(N)=C(C#N)[C@H]2c3ccccc3OC[C@@H]21
InChIInChI=1S/C15H16N2OS/c1-15(2)11-8-18-12-6-4-3-5-9(12)13(11)10(7-16)14(17)19-15/h3-6,11,13H,8,17H2,1-2H3/t11-,13+/m0/s1
InChIKeyATNHWYMDPHHPMO-WCQYABFASA-N
XLogP3.00
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4aR,10bS)-2-amino-4,4-dimethyl-5,10b-dihydro-4aH-thiopyrano[3,4-c]chromene-1-carbonitrile
CID 944682
(4aR,10bS)-2-phenyl-4,4a,5,10b-tetrahydropyrano[3,4-c]chromene-1-carbonitrile
CID 100979716
(1R,13R)-10,20-dioxa-3-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-4,6,8,11,14,16,18-heptaene-12-carbonitrile
CID 10685759
(1R,9S)-11-amino-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12-carbonitrile
CID 767325
1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-4-methylcyclohexane-1-carbonitrile
CID 79218364
(3R)-2,3-dihydro-1-benzofuran-3-amine
CID 40787193
(4S)-3-methyl-3,4-dihydro-2H-chromen-4-amine
CID 68776309
(3S)-2,3-dihydro-1-benzofuran-3-amine;hydrochloride
CID 119030525
1-(12,12-dimethyl-11,15-dioxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,16,18,20-heptaen-3-yl)ethanone
CID 85233289
1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-amine
CID 102547899
(4aR,10bS)-1-(benzenesulfonyl)-2,4,4-trimethyl-5,10b-dihydro-4aH-pyrano[3,4-c]chromene
CID 15488482
(1S,10R,15S,16S)-15-tert-butyl-11,11,15-trimethyl-8,12,14-trioxa-16λ4-thiatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene 16-oxide
CID 10808645

Frequently Asked Questions

What is the IUPAC name of (4aR,10bR)-2-amino-4,4-dimethyl-5,10b-dihydro-4aH-thiopyrano[3,4-c]chromene-1-carbonitrile?
The IUPAC name of (4aR,10bR)-2-amino-4,4-dimethyl-5,10b-dihydro-4aH-thiopyrano[3,4-c]chromene-1-carbonitrile (CID 944683) is (4aR,10bR)-2-amino-4,4-dimethyl-5,10b-dihydro-4aH-thiopyrano[3,4-c]chromene-1-carbonitrile.
What is the SMILES notation for (4aR,10bR)-2-amino-4,4-dimethyl-5,10b-dihydro-4aH-thiopyrano[3,4-c]chromene-1-carbonitrile?
The canonical SMILES for (4aR,10bR)-2-amino-4,4-dimethyl-5,10b-dihydro-4aH-thiopyrano[3,4-c]chromene-1-carbonitrile is CC1(C)SC(N)=C(C#N)[C@H]2c3ccccc3OC[C@@H]21.
What is the InChIKey of (4aR,10bR)-2-amino-4,4-dimethyl-5,10b-dihydro-4aH-thiopyrano[3,4-c]chromene-1-carbonitrile?
The InChIKey is ATNHWYMDPHHPMO-WCQYABFASA-N. The full InChI is InChI=1S/C15H16N2OS/c1-15(2)11-8-18-12-6-4-3-5-9(12)13(11)10(7-16)14(17)19-15/h3-6,11,13H,8,17H2,1-2H3/t11-,13+/m0/s1.
What are the key properties of (4aR,10bR)-2-amino-4,4-dimethyl-5,10b-dihydro-4aH-thiopyrano[3,4-c]chromene-1-carbonitrile?
(4aR,10bR)-2-amino-4,4-dimethyl-5,10b-dihydro-4aH-thiopyrano[3,4-c]chromene-1-carbonitrile has a molecular weight of 272.37 g/mol, XLogP of 3.00, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10bR)-2-amino-4,4-dimethyl-5,10b-dihydro-4aH-thiopyrano[3,4-c]chromene-1-carbonitrile is sourced from PubChem (CID 944683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).