(1R,2S,3R,4S)-1,7,7-trimethyl-3-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]bicyclo[2.2.1]heptan-2-ol

C24H31NOS — CID 132556645

IUPAC(1R,2S,3R,4S)-1,7,7-trimethyl-3-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]bicyclo[2.2.1]heptan-2-ol
SMILESCc1ccc(Sc2ccccc2CN[C@@H]2[C@H]3CC[C@@](C)([C@@H]2O)C3(C)C)cc1
InChIInChI=1S/C24H31NOS/c1-16-9-11-18(12-10-16)27-20-8-6-5-7-17(20)15-25-21-19-13-14-24(4,22(21)26)23(19,2)3/h5-12,19,21-22,25-26H,13-15H2,1-4H3/t19-,21-,22-,24+/m1/s1
InChIKeyWCVCEQFCKPZTMZ-YJRNTSOCSA-N
MW381.59 g/mol
LogP5.42
Rot. Bonds5

About (1R,2S,3R,4S)-1,7,7-trimethyl-3-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]bicyclo[2.2.1]heptan-2-ol

(1R,2S,3R,4S)-1,7,7-trimethyl-3-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]bicyclo[2.2.1]heptan-2-ol (PubChem CID 132556645) has the molecular formula C24H31NOS and a molecular weight of 381.59 g/mol. Its IUPAC name is (1R,2S,3R,4S)-1,7,7-trimethyl-3-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]bicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1R,2S,3R,4S)-1,7,7-trimethyl-3-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]bicyclo[2.2.1]heptan-2-ol
PubChem CID132556645
Molecular FormulaC24H31NOS
Molecular Weight381.59 g/mol
Exact Mass381.21
IUPAC Name(1R,2S,3R,4S)-1,7,7-trimethyl-3-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]bicyclo[2.2.1]heptan-2-ol
SMILESCc1ccc(Sc2ccccc2CN[C@@H]2[C@H]3CC[C@@](C)([C@@H]2O)C3(C)C)cc1
InChIInChI=1S/C24H31NOS/c1-16-9-11-18(12-10-16)27-20-8-6-5-7-17(20)15-25-21-19-13-14-24(4,22(21)26)23(19,2)3/h5-12,19,21-22,25-26H,13-15H2,1-4H3/t19-,21-,22-,24+/m1/s1
InChIKeyWCVCEQFCKPZTMZ-YJRNTSOCSA-N
XLogP5.42
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.59
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-1,7,7-trimethyl-3-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]bicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1R,2S,3R,4S)-1,7,7-trimethyl-3-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]bicyclo[2.2.1]heptan-2-ol (CID 132556645) is (1R,2S,3R,4S)-1,7,7-trimethyl-3-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]bicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1R,2S,3R,4S)-1,7,7-trimethyl-3-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]bicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1R,2S,3R,4S)-1,7,7-trimethyl-3-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]bicyclo[2.2.1]heptan-2-ol is Cc1ccc(Sc2ccccc2CN[C@@H]2[C@H]3CC[C@@](C)([C@@H]2O)C3(C)C)cc1.
What is the InChIKey of (1R,2S,3R,4S)-1,7,7-trimethyl-3-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]bicyclo[2.2.1]heptan-2-ol?
The InChIKey is WCVCEQFCKPZTMZ-YJRNTSOCSA-N. The full InChI is InChI=1S/C24H31NOS/c1-16-9-11-18(12-10-16)27-20-8-6-5-7-17(20)15-25-21-19-13-14-24(4,22(21)26)23(19,2)3/h5-12,19,21-22,25-26H,13-15H2,1-4H3/t19-,21-,22-,24+/m1/s1.
What are the key properties of (1R,2S,3R,4S)-1,7,7-trimethyl-3-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]bicyclo[2.2.1]heptan-2-ol?
(1R,2S,3R,4S)-1,7,7-trimethyl-3-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]bicyclo[2.2.1]heptan-2-ol has a molecular weight of 381.59 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-1,7,7-trimethyl-3-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]bicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 132556645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).