methyl (2S)-4-[[4-(4-butylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]thiomorpholine-2-carboxylate

C18H25N5O2S2 — CID 9233030

IUPACmethyl (2S)-4-[[4-(4-butylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]thiomorpholine-2-carboxylate
SMILESCCCCc1ccc(-n2nnn(CN3CCS[C@H](C(=O)OC)C3)c2=S)cc1
InChIInChI=1S/C18H25N5O2S2/c1-3-4-5-14-6-8-15(9-7-14)23-18(26)22(19-20-23)13-21-10-11-27-16(12-21)17(24)25-2/h6-9,16H,3-5,10-13H2,1-2H3/t16-/m0/s1
InChIKeyPSRLPHMANVMVSW-INIZCTEOSA-N
MW407.57 g/mol
LogP2.69
Rot. Bonds7

About methyl (2S)-4-[[4-(4-butylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]thiomorpholine-2-carboxylate

methyl (2S)-4-[[4-(4-butylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]thiomorpholine-2-carboxylate (PubChem CID 9233030) has the molecular formula C18H25N5O2S2 and a molecular weight of 407.57 g/mol. Its IUPAC name is methyl (2S)-4-[[4-(4-butylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]thiomorpholine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-[[4-(4-butylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]thiomorpholine-2-carboxylate
PubChem CID9233030
Molecular FormulaC18H25N5O2S2
Molecular Weight407.57 g/mol
Exact Mass407.14
IUPAC Namemethyl (2S)-4-[[4-(4-butylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]thiomorpholine-2-carboxylate
SMILESCCCCc1ccc(-n2nnn(CN3CCS[C@H](C(=O)OC)C3)c2=S)cc1
InChIInChI=1S/C18H25N5O2S2/c1-3-4-5-14-6-8-15(9-7-14)23-18(26)22(19-20-23)13-21-10-11-27-16(12-21)17(24)25-2/h6-9,16H,3-5,10-13H2,1-2H3/t16-/m0/s1
InChIKeyPSRLPHMANVMVSW-INIZCTEOSA-N
XLogP2.69
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.57
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[[4-(4-butylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]thiomorpholine-2-carboxylate?
The IUPAC name of methyl (2S)-4-[[4-(4-butylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]thiomorpholine-2-carboxylate (CID 9233030) is methyl (2S)-4-[[4-(4-butylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]thiomorpholine-2-carboxylate.
What is the SMILES notation for methyl (2S)-4-[[4-(4-butylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]thiomorpholine-2-carboxylate?
The canonical SMILES for methyl (2S)-4-[[4-(4-butylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]thiomorpholine-2-carboxylate is CCCCc1ccc(-n2nnn(CN3CCS[C@H](C(=O)OC)C3)c2=S)cc1.
What is the InChIKey of methyl (2S)-4-[[4-(4-butylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]thiomorpholine-2-carboxylate?
The InChIKey is PSRLPHMANVMVSW-INIZCTEOSA-N. The full InChI is InChI=1S/C18H25N5O2S2/c1-3-4-5-14-6-8-15(9-7-14)23-18(26)22(19-20-23)13-21-10-11-27-16(12-21)17(24)25-2/h6-9,16H,3-5,10-13H2,1-2H3/t16-/m0/s1.
What are the key properties of methyl (2S)-4-[[4-(4-butylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]thiomorpholine-2-carboxylate?
methyl (2S)-4-[[4-(4-butylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]thiomorpholine-2-carboxylate has a molecular weight of 407.57 g/mol, XLogP of 2.69, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-[[4-(4-butylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]thiomorpholine-2-carboxylate is sourced from PubChem (CID 9233030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).