[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanoate

C16H25N3O4S — CID 6551656

IUPAC[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanoate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)[C@@H](C)Sc1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C16H25N3O4S/c1-8(2)11-6-5-9(3)7-12(11)23-15(21)10(4)24-14-13(20)17-16(22)19-18-14/h8-12H,5-7H2,1-4H3,(H2,17,19,20,22)/t9-,10-,11+,12+/m1/s1
InChIKeyUXEDYYWVDVLBNH-WYUUTHIRSA-N
MW355.46 g/mol
LogP1.94
Rot. Bonds5

About [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanoate

[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanoate (PubChem CID 6551656) has the molecular formula C16H25N3O4S and a molecular weight of 355.46 g/mol. Its IUPAC name is [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanoate.

Molecular Properties

Compound Name[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanoate
PubChem CID6551656
Molecular FormulaC16H25N3O4S
Molecular Weight355.46 g/mol
Exact Mass355.16
IUPAC Name[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanoate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)[C@@H](C)Sc1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C16H25N3O4S/c1-8(2)11-6-5-9(3)7-12(11)23-15(21)10(4)24-14-13(20)17-16(22)19-18-14/h8-12H,5-7H2,1-4H3,(H2,17,19,20,22)/t9-,10-,11+,12+/m1/s1
InChIKeyUXEDYYWVDVLBNH-WYUUTHIRSA-N
XLogP1.94
TPSA104.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanoate with MolForge

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Related Compounds

[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetate
CID 7065895
[(2S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138993
[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138995
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanedioate
CID 101364051
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate
CID 51407482
1-O-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2,3-dihydroxybutanedioate
CID 11887456
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-hydroxypropanoate
CID 42531163
(5-methyl-2-propan-2-ylcyclohexyl) 1-amino-4-methylcyclohexane-1-carboxylate
CID 63540758
(5-methyl-2-propan-2-ylcyclohexyl) 2-methyl-3-oxobutanoate
CID 156702086
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-thiocyanatoacetate
CID 25359514
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate
CID 13308514
(5-methyl-2-propan-2-ylcyclohexyl) 2-hydroxy-2-(5-methyl-2-propan-2-ylcyclohexyl)acetate
CID 69102775

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanoate?
The IUPAC name of [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanoate (CID 6551656) is [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanoate.
What is the SMILES notation for [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanoate?
The canonical SMILES for [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanoate is CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)[C@@H](C)Sc1n[nH]c(=O)[nH]c1=O.
What is the InChIKey of [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanoate?
The InChIKey is UXEDYYWVDVLBNH-WYUUTHIRSA-N. The full InChI is InChI=1S/C16H25N3O4S/c1-8(2)11-6-5-9(3)7-12(11)23-15(21)10(4)24-14-13(20)17-16(22)19-18-14/h8-12H,5-7H2,1-4H3,(H2,17,19,20,22)/t9-,10-,11+,12+/m1/s1.
What are the key properties of [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanoate?
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanoate has a molecular weight of 355.46 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanoate is sourced from PubChem (CID 6551656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).