methyl (Z)-3-[(1R)-2-cyclohexyliminocyclopentanecarbothioyl]sulfanylprop-2-enoate

C16H23NO2S2 — CID 92528781

IUPACmethyl (Z)-3-[(1R)-2-cyclohexyliminocyclopentanecarbothioyl]sulfanylprop-2-enoate
SMILESCOC(=O)/C=C\SC(=S)[C@@H]1CCC/C1=N\C1CCCCC1
InChIInChI=1S/C16H23NO2S2/c1-19-15(18)10-11-21-16(20)13-8-5-9-14(13)17-12-6-3-2-4-7-12/h10-13H,2-9H2,1H3/b11-10-,17-14+/t13-/m1/s1
InChIKeyMPMSPCBRWHNLJI-QZQJRLOHSA-N
MW325.50 g/mol
LogP4.31
Rot. Bonds4

About methyl (Z)-3-[(1R)-2-cyclohexyliminocyclopentanecarbothioyl]sulfanylprop-2-enoate

methyl (Z)-3-[(1R)-2-cyclohexyliminocyclopentanecarbothioyl]sulfanylprop-2-enoate (PubChem CID 92528781) has the molecular formula C16H23NO2S2 and a molecular weight of 325.50 g/mol. Its IUPAC name is methyl (Z)-3-[(1R)-2-cyclohexyliminocyclopentanecarbothioyl]sulfanylprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-[(1R)-2-cyclohexyliminocyclopentanecarbothioyl]sulfanylprop-2-enoate
PubChem CID92528781
Molecular FormulaC16H23NO2S2
Molecular Weight325.50 g/mol
Exact Mass325.12
IUPAC Namemethyl (Z)-3-[(1R)-2-cyclohexyliminocyclopentanecarbothioyl]sulfanylprop-2-enoate
SMILESCOC(=O)/C=C\SC(=S)[C@@H]1CCC/C1=N\C1CCCCC1
InChIInChI=1S/C16H23NO2S2/c1-19-15(18)10-11-21-16(20)13-8-5-9-14(13)17-12-6-3-2-4-7-12/h10-13H,2-9H2,1H3/b11-10-,17-14+/t13-/m1/s1
InChIKeyMPMSPCBRWHNLJI-QZQJRLOHSA-N
XLogP4.31
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-[(1R)-2-cyclohexyliminocyclopentanecarbothioyl]sulfanylprop-2-enoate?
The IUPAC name of methyl (Z)-3-[(1R)-2-cyclohexyliminocyclopentanecarbothioyl]sulfanylprop-2-enoate (CID 92528781) is methyl (Z)-3-[(1R)-2-cyclohexyliminocyclopentanecarbothioyl]sulfanylprop-2-enoate.
What is the SMILES notation for methyl (Z)-3-[(1R)-2-cyclohexyliminocyclopentanecarbothioyl]sulfanylprop-2-enoate?
The canonical SMILES for methyl (Z)-3-[(1R)-2-cyclohexyliminocyclopentanecarbothioyl]sulfanylprop-2-enoate is COC(=O)/C=C\SC(=S)[C@@H]1CCC/C1=N\C1CCCCC1.
What is the InChIKey of methyl (Z)-3-[(1R)-2-cyclohexyliminocyclopentanecarbothioyl]sulfanylprop-2-enoate?
The InChIKey is MPMSPCBRWHNLJI-QZQJRLOHSA-N. The full InChI is InChI=1S/C16H23NO2S2/c1-19-15(18)10-11-21-16(20)13-8-5-9-14(13)17-12-6-3-2-4-7-12/h10-13H,2-9H2,1H3/b11-10-,17-14+/t13-/m1/s1.
What are the key properties of methyl (Z)-3-[(1R)-2-cyclohexyliminocyclopentanecarbothioyl]sulfanylprop-2-enoate?
methyl (Z)-3-[(1R)-2-cyclohexyliminocyclopentanecarbothioyl]sulfanylprop-2-enoate has a molecular weight of 325.50 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-[(1R)-2-cyclohexyliminocyclopentanecarbothioyl]sulfanylprop-2-enoate is sourced from PubChem (CID 92528781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).