6-[(4-methoxyphenyl)methylsulfanyl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium

C20H32N3OS+ — CID 7211975

IUPAC6-[(4-methoxyphenyl)methylsulfanyl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium
SMILESCOc1ccc(CSC2=NC[NH+]([C@H]3C[C@@H](C)CC(C)(C)C3)CN2)cc1
InChIInChI=1S/C20H31N3OS/c1-15-9-17(11-20(2,3)10-15)23-13-21-19(22-14-23)25-12-16-5-7-18(24-4)8-6-16/h5-8,15,17H,9-14H2,1-4H3,(H,21,22)/p+1/t15-,17+/m1/s1
InChIKeyHIFPBIJDJXXNPN-WBVHZDCISA-O
MW362.56 g/mol
LogP2.90
Rot. Bonds4

About 6-[(4-methoxyphenyl)methylsulfanyl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium

6-[(4-methoxyphenyl)methylsulfanyl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium (PubChem CID 7211975) has the molecular formula C20H32N3OS+ and a molecular weight of 362.56 g/mol. Its IUPAC name is 6-[(4-methoxyphenyl)methylsulfanyl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium.

Molecular Properties

Compound Name6-[(4-methoxyphenyl)methylsulfanyl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium
PubChem CID7211975
Molecular FormulaC20H32N3OS+
Molecular Weight362.56 g/mol
Exact Mass362.23
IUPAC Name6-[(4-methoxyphenyl)methylsulfanyl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium
SMILESCOc1ccc(CSC2=NC[NH+]([C@H]3C[C@@H](C)CC(C)(C)C3)CN2)cc1
InChIInChI=1S/C20H31N3OS/c1-15-9-17(11-20(2,3)10-15)23-13-21-19(22-14-23)25-12-16-5-7-18(24-4)8-6-16/h5-8,15,17H,9-14H2,1-4H3,(H,21,22)/p+1/t15-,17+/m1/s1
InChIKeyHIFPBIJDJXXNPN-WBVHZDCISA-O
XLogP2.90
TPSA38.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.56
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-methoxyphenyl)methylsulfanyl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium?
The IUPAC name of 6-[(4-methoxyphenyl)methylsulfanyl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium (CID 7211975) is 6-[(4-methoxyphenyl)methylsulfanyl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium.
What is the SMILES notation for 6-[(4-methoxyphenyl)methylsulfanyl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium?
The canonical SMILES for 6-[(4-methoxyphenyl)methylsulfanyl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium is COc1ccc(CSC2=NC[NH+]([C@H]3C[C@@H](C)CC(C)(C)C3)CN2)cc1.
What is the InChIKey of 6-[(4-methoxyphenyl)methylsulfanyl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium?
The InChIKey is HIFPBIJDJXXNPN-WBVHZDCISA-O. The full InChI is InChI=1S/C20H31N3OS/c1-15-9-17(11-20(2,3)10-15)23-13-21-19(22-14-23)25-12-16-5-7-18(24-4)8-6-16/h5-8,15,17H,9-14H2,1-4H3,(H,21,22)/p+1/t15-,17+/m1/s1.
What are the key properties of 6-[(4-methoxyphenyl)methylsulfanyl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium?
6-[(4-methoxyphenyl)methylsulfanyl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium has a molecular weight of 362.56 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methoxyphenyl)methylsulfanyl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium is sourced from PubChem (CID 7211975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).