(2S,4aS,9S,10aR)-2-(4-chlorophenyl)sulfanyl-6,7-dimethoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-9-carbonitrile

C26H30ClNO2S — CID 10837497

IUPAC(2S,4aS,9S,10aR)-2-(4-chlorophenyl)sulfanyl-6,7-dimethoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-9-carbonitrile
SMILESCOc1cc2c(cc1OC)[C@@]1(C)CC[C@H](Sc3ccc(Cl)cc3)C(C)(C)[C@@H]1C[C@@H]2C#N
InChIInChI=1S/C26H30ClNO2S/c1-25(2)23-12-16(15-28)19-13-21(29-4)22(30-5)14-20(19)26(23,3)11-10-24(25)31-18-8-6-17(27)7-9-18/h6-9,13-14,16,23-24H,10-12H2,1-5H3/t16-,23+,24+,26-/m1/s1
InChIKeyPXTCPBYZCRLPMZ-PYTIWUIXSA-N
MW456.05 g/mol
LogP7.22
Rot. Bonds4

About (2S,4aS,9S,10aR)-2-(4-chlorophenyl)sulfanyl-6,7-dimethoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-9-carbonitrile

(2S,4aS,9S,10aR)-2-(4-chlorophenyl)sulfanyl-6,7-dimethoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-9-carbonitrile (PubChem CID 10837497) has the molecular formula C26H30ClNO2S and a molecular weight of 456.05 g/mol. Its IUPAC name is (2S,4aS,9S,10aR)-2-(4-chlorophenyl)sulfanyl-6,7-dimethoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-9-carbonitrile.

Molecular Properties

Compound Name(2S,4aS,9S,10aR)-2-(4-chlorophenyl)sulfanyl-6,7-dimethoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-9-carbonitrile
PubChem CID10837497
Molecular FormulaC26H30ClNO2S
Molecular Weight456.05 g/mol
Exact Mass455.17
IUPAC Name(2S,4aS,9S,10aR)-2-(4-chlorophenyl)sulfanyl-6,7-dimethoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-9-carbonitrile
SMILESCOc1cc2c(cc1OC)[C@@]1(C)CC[C@H](Sc3ccc(Cl)cc3)C(C)(C)[C@@H]1C[C@@H]2C#N
InChIInChI=1S/C26H30ClNO2S/c1-25(2)23-12-16(15-28)19-13-21(29-4)22(30-5)14-20(19)26(23,3)11-10-24(25)31-18-8-6-17(27)7-9-18/h6-9,13-14,16,23-24H,10-12H2,1-5H3/t16-,23+,24+,26-/m1/s1
InChIKeyPXTCPBYZCRLPMZ-PYTIWUIXSA-N
XLogP7.22
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.05
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S,4aS,9S,10aR)-2-(4-chlorophenyl)sulfanyl-6,7-dimethoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-9-carbonitrile with MolForge

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Related Compounds

6-methoxy-1,1,4a,7-tetramethyl-2-phenylsulfanyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 10000739
(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile;sulfane
CID 159291041
5,6-dimethoxy-2,2,3,3-tetramethyl-1-phenylsulfanyl-1H-indene
CID 134982595
2,4-diamino-5-(4-chlorophenyl)sulfanyl-7,8-dimethoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile
CID 155810710
4-(2-bromo-4,5-dimethoxyphenyl)-7-(4-chlorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carbonitrile
CID 4525048
4-chloro-2-(1-isocyanatocyclobutyl)-1-methoxybenzene
CID 117348075
(8R,9S,13S,14S)-3-hydroxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16-carbonitrile
CID 67235265
1-[(4-chlorophenyl)sulfanylmethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 172885507
2-(5-chloro-2-methoxyphenyl)spiro[3.3]heptane-2-carbonitrile
CID 65009591
(4aS,9aR)-7,8-dichloro-6-methoxy-9a-methyl-2,3,4,4a-tetrahydro-1H-fluoren-9-one
CID 125463470
7,8-dimethoxy-5-phenylsulfanyl-1,3,4,5-tetrahydro-2-benzazepine-2-carbaldehyde
CID 11405173
1-chloro-5,6-dimethoxy-2,3-dihydro-1H-indene
CID 82024117

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,9S,10aR)-2-(4-chlorophenyl)sulfanyl-6,7-dimethoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-9-carbonitrile?
The IUPAC name of (2S,4aS,9S,10aR)-2-(4-chlorophenyl)sulfanyl-6,7-dimethoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-9-carbonitrile (CID 10837497) is (2S,4aS,9S,10aR)-2-(4-chlorophenyl)sulfanyl-6,7-dimethoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-9-carbonitrile.
What is the SMILES notation for (2S,4aS,9S,10aR)-2-(4-chlorophenyl)sulfanyl-6,7-dimethoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-9-carbonitrile?
The canonical SMILES for (2S,4aS,9S,10aR)-2-(4-chlorophenyl)sulfanyl-6,7-dimethoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-9-carbonitrile is COc1cc2c(cc1OC)[C@@]1(C)CC[C@H](Sc3ccc(Cl)cc3)C(C)(C)[C@@H]1C[C@@H]2C#N.
What is the InChIKey of (2S,4aS,9S,10aR)-2-(4-chlorophenyl)sulfanyl-6,7-dimethoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-9-carbonitrile?
The InChIKey is PXTCPBYZCRLPMZ-PYTIWUIXSA-N. The full InChI is InChI=1S/C26H30ClNO2S/c1-25(2)23-12-16(15-28)19-13-21(29-4)22(30-5)14-20(19)26(23,3)11-10-24(25)31-18-8-6-17(27)7-9-18/h6-9,13-14,16,23-24H,10-12H2,1-5H3/t16-,23+,24+,26-/m1/s1.
What are the key properties of (2S,4aS,9S,10aR)-2-(4-chlorophenyl)sulfanyl-6,7-dimethoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-9-carbonitrile?
(2S,4aS,9S,10aR)-2-(4-chlorophenyl)sulfanyl-6,7-dimethoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-9-carbonitrile has a molecular weight of 456.05 g/mol, XLogP of 7.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,9S,10aR)-2-(4-chlorophenyl)sulfanyl-6,7-dimethoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-9-carbonitrile is sourced from PubChem (CID 10837497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).