(1R,6S)-6-[(2-sulfidophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate

C14H13NO3S-2 — CID 135764407

IUPAC(1R,6S)-6-[(2-sulfidophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESO=C(Nc1ccccc1[S-])[C@H]1CC=CC[C@H]1C(=O)[O-]
InChIInChI=1S/C14H15NO3S/c16-13(15-11-7-3-4-8-12(11)19)9-5-1-2-6-10(9)14(17)18/h1-4,7-10,19H,5-6H2,(H,15,16)(H,17,18)/p-2/t9-,10+/m0/s1
InChIKeyZZRLYDIBYPLNPB-VHSXEESVSA-L
MW275.33 g/mol
LogP0.86
Rot. Bonds3

About (1R,6S)-6-[(2-sulfidophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate

(1R,6S)-6-[(2-sulfidophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate (PubChem CID 135764407) has the molecular formula C14H13NO3S-2 and a molecular weight of 275.33 g/mol. Its IUPAC name is (1R,6S)-6-[(2-sulfidophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(1R,6S)-6-[(2-sulfidophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
PubChem CID135764407
Molecular FormulaC14H13NO3S-2
Molecular Weight275.33 g/mol
Exact Mass275.06
IUPAC Name(1R,6S)-6-[(2-sulfidophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESO=C(Nc1ccccc1[S-])[C@H]1CC=CC[C@H]1C(=O)[O-]
InChIInChI=1S/C14H15NO3S/c16-13(15-11-7-3-4-8-12(11)19)9-5-1-2-6-10(9)14(17)18/h1-4,7-10,19H,5-6H2,(H,15,16)(H,17,18)/p-2/t9-,10+/m0/s1
InChIKeyZZRLYDIBYPLNPB-VHSXEESVSA-L
XLogP0.86
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

(1S,6S)-6-[(2-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7058222
(1S,6R)-6-[(2-propan-2-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6953281
(1S,6S)-6-(naphthalen-1-ylcarbamoyl)cyclohex-3-ene-1-carboxylate
CID 6944650
(1R,6S)-6-(naphthalen-1-ylcarbamoyl)cyclohex-3-ene-1-carboxylate
CID 6944652
(1R,6S)-6-[(2-propoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7367038
(1S,6S)-6-[[2-(benzylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6958323
6-[[2-(benzylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 78429350
(1S,6R)-6-[[2-[(2,3-dichlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6975293
(1S,6R)-6-[(2,6-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7109013
(1R,6R)-6-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6958338
(1S,6S)-6-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6958335
(1R,6R)-6-[[2-[(4-propan-2-ylphenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6958236

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-6-[(2-sulfidophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of (1R,6S)-6-[(2-sulfidophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate (CID 135764407) is (1R,6S)-6-[(2-sulfidophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (1R,6S)-6-[(2-sulfidophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for (1R,6S)-6-[(2-sulfidophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate is O=C(Nc1ccccc1[S-])[C@H]1CC=CC[C@H]1C(=O)[O-].
What is the InChIKey of (1R,6S)-6-[(2-sulfidophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is ZZRLYDIBYPLNPB-VHSXEESVSA-L. The full InChI is InChI=1S/C14H15NO3S/c16-13(15-11-7-3-4-8-12(11)19)9-5-1-2-6-10(9)14(17)18/h1-4,7-10,19H,5-6H2,(H,15,16)(H,17,18)/p-2/t9-,10+/m0/s1.
What are the key properties of (1R,6S)-6-[(2-sulfidophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
(1R,6S)-6-[(2-sulfidophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 275.33 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-6-[(2-sulfidophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 135764407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).