methyl (2R)-4-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]thiomorpholin-4-ium-2-carboxylate

C14H23N4O2S2+ — CID 9233080

IUPACmethyl (2R)-4-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]thiomorpholin-4-ium-2-carboxylate
SMILESCOC(=O)[C@H]1C[NH+](Cn2nc3n(c2=S)CCCCC3)CCS1
InChIInChI=1S/C14H22N4O2S2/c1-20-13(19)11-9-16(7-8-22-11)10-18-14(21)17-6-4-2-3-5-12(17)15-18/h11H,2-10H2,1H3/p+1/t11-/m1/s1
InChIKeyZFCQQRHFCRGCTJ-LLVKDONJSA-O
MW343.50 g/mol
LogP0.27
Rot. Bonds3

About methyl (2R)-4-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]thiomorpholin-4-ium-2-carboxylate

methyl (2R)-4-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]thiomorpholin-4-ium-2-carboxylate (PubChem CID 9233080) has the molecular formula C14H23N4O2S2+ and a molecular weight of 343.50 g/mol. Its IUPAC name is methyl (2R)-4-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]thiomorpholin-4-ium-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-4-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]thiomorpholin-4-ium-2-carboxylate
PubChem CID9233080
Molecular FormulaC14H23N4O2S2+
Molecular Weight343.50 g/mol
Exact Mass343.13
IUPAC Namemethyl (2R)-4-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]thiomorpholin-4-ium-2-carboxylate
SMILESCOC(=O)[C@H]1C[NH+](Cn2nc3n(c2=S)CCCCC3)CCS1
InChIInChI=1S/C14H22N4O2S2/c1-20-13(19)11-9-16(7-8-22-11)10-18-14(21)17-6-4-2-3-5-12(17)15-18/h11H,2-10H2,1H3/p+1/t11-/m1/s1
InChIKeyZFCQQRHFCRGCTJ-LLVKDONJSA-O
XLogP0.27
TPSA53.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl (2R)-4-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]thiomorpholin-4-ium-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]thiomorpholin-4-ium-2-carboxylate?
The IUPAC name of methyl (2R)-4-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]thiomorpholin-4-ium-2-carboxylate (CID 9233080) is methyl (2R)-4-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]thiomorpholin-4-ium-2-carboxylate.
What is the SMILES notation for methyl (2R)-4-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]thiomorpholin-4-ium-2-carboxylate?
The canonical SMILES for methyl (2R)-4-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]thiomorpholin-4-ium-2-carboxylate is COC(=O)[C@H]1C[NH+](Cn2nc3n(c2=S)CCCCC3)CCS1.
What is the InChIKey of methyl (2R)-4-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]thiomorpholin-4-ium-2-carboxylate?
The InChIKey is ZFCQQRHFCRGCTJ-LLVKDONJSA-O. The full InChI is InChI=1S/C14H22N4O2S2/c1-20-13(19)11-9-16(7-8-22-11)10-18-14(21)17-6-4-2-3-5-12(17)15-18/h11H,2-10H2,1H3/p+1/t11-/m1/s1.
What are the key properties of methyl (2R)-4-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]thiomorpholin-4-ium-2-carboxylate?
methyl (2R)-4-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]thiomorpholin-4-ium-2-carboxylate has a molecular weight of 343.50 g/mol, XLogP of 0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]thiomorpholin-4-ium-2-carboxylate is sourced from PubChem (CID 9233080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).