2-[[2-(4-methoxyphenyl)-4-phenyl-4,4a,5,6,7,8-hexahydrothiochromen-8a-yl]sulfanyl]ethanamine

C24H29NOS2 — CID 17386058

IUPAC2-[[2-(4-methoxyphenyl)-4-phenyl-4,4a,5,6,7,8-hexahydrothiochromen-8a-yl]sulfanyl]ethanamine
SMILESCOc1ccc(C2=CC(c3ccccc3)C3CCCCC3(SCCN)S2)cc1
InChIInChI=1S/C24H29NOS2/c1-26-20-12-10-19(11-13-20)23-17-21(18-7-3-2-4-8-18)22-9-5-6-14-24(22,28-23)27-16-15-25/h2-4,7-8,10-13,17,21-22H,5-6,9,14-16,25H2,1H3
InChIKeyINNLMFNFLLUNFE-UHFFFAOYSA-N
MW411.64 g/mol
LogP6.15
Rot. Bonds6

About 2-[[2-(4-methoxyphenyl)-4-phenyl-4,4a,5,6,7,8-hexahydrothiochromen-8a-yl]sulfanyl]ethanamine

2-[[2-(4-methoxyphenyl)-4-phenyl-4,4a,5,6,7,8-hexahydrothiochromen-8a-yl]sulfanyl]ethanamine (PubChem CID 17386058) has the molecular formula C24H29NOS2 and a molecular weight of 411.64 g/mol. Its IUPAC name is 2-[[2-(4-methoxyphenyl)-4-phenyl-4,4a,5,6,7,8-hexahydrothiochromen-8a-yl]sulfanyl]ethanamine.

Molecular Properties

Compound Name2-[[2-(4-methoxyphenyl)-4-phenyl-4,4a,5,6,7,8-hexahydrothiochromen-8a-yl]sulfanyl]ethanamine
PubChem CID17386058
Molecular FormulaC24H29NOS2
Molecular Weight411.64 g/mol
Exact Mass411.17
IUPAC Name2-[[2-(4-methoxyphenyl)-4-phenyl-4,4a,5,6,7,8-hexahydrothiochromen-8a-yl]sulfanyl]ethanamine
SMILESCOc1ccc(C2=CC(c3ccccc3)C3CCCCC3(SCCN)S2)cc1
InChIInChI=1S/C24H29NOS2/c1-26-20-12-10-19(11-13-20)23-17-21(18-7-3-2-4-8-18)22-9-5-6-14-24(22,28-23)27-16-15-25/h2-4,7-8,10-13,17,21-22H,5-6,9,14-16,25H2,1H3
InChIKeyINNLMFNFLLUNFE-UHFFFAOYSA-N
XLogP6.15
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.64
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methoxyphenyl)-4-phenyl-4,4a,5,6,7,8-hexahydrothiochromen-8a-yl]sulfanyl]ethanamine?
The IUPAC name of 2-[[2-(4-methoxyphenyl)-4-phenyl-4,4a,5,6,7,8-hexahydrothiochromen-8a-yl]sulfanyl]ethanamine (CID 17386058) is 2-[[2-(4-methoxyphenyl)-4-phenyl-4,4a,5,6,7,8-hexahydrothiochromen-8a-yl]sulfanyl]ethanamine.
What is the SMILES notation for 2-[[2-(4-methoxyphenyl)-4-phenyl-4,4a,5,6,7,8-hexahydrothiochromen-8a-yl]sulfanyl]ethanamine?
The canonical SMILES for 2-[[2-(4-methoxyphenyl)-4-phenyl-4,4a,5,6,7,8-hexahydrothiochromen-8a-yl]sulfanyl]ethanamine is COc1ccc(C2=CC(c3ccccc3)C3CCCCC3(SCCN)S2)cc1.
What is the InChIKey of 2-[[2-(4-methoxyphenyl)-4-phenyl-4,4a,5,6,7,8-hexahydrothiochromen-8a-yl]sulfanyl]ethanamine?
The InChIKey is INNLMFNFLLUNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NOS2/c1-26-20-12-10-19(11-13-20)23-17-21(18-7-3-2-4-8-18)22-9-5-6-14-24(22,28-23)27-16-15-25/h2-4,7-8,10-13,17,21-22H,5-6,9,14-16,25H2,1H3.
What are the key properties of 2-[[2-(4-methoxyphenyl)-4-phenyl-4,4a,5,6,7,8-hexahydrothiochromen-8a-yl]sulfanyl]ethanamine?
2-[[2-(4-methoxyphenyl)-4-phenyl-4,4a,5,6,7,8-hexahydrothiochromen-8a-yl]sulfanyl]ethanamine has a molecular weight of 411.64 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methoxyphenyl)-4-phenyl-4,4a,5,6,7,8-hexahydrothiochromen-8a-yl]sulfanyl]ethanamine is sourced from PubChem (CID 17386058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).