(2S,5Z,6E)-3-(acetamidomethyl)-5,6-bis(prop-2-enylidene)-2-(trifluoromethyl)cyclohex-3-ene-1-sulfinate

C16H17F3NO3S- — CID 129306792

IUPAC(2S,5Z,6E)-3-(acetamidomethyl)-5,6-bis(prop-2-enylidene)-2-(trifluoromethyl)cyclohex-3-ene-1-sulfinate
SMILESC=C/C=C1/C=C(CNC(C)=O)[C@@H](C(F)(F)F)C(S(=O)[O-])/C1=C/C=C
InChIInChI=1S/C16H18F3NO3S/c1-4-6-11-8-12(9-20-10(3)21)14(16(17,18)19)15(24(22)23)13(11)7-5-2/h4-8,14-15H,1-2,9H2,3H3,(H,20,21)(H,22,23)/p-1/b11-6-,13-7+/t14-,15?/m1/s1
InChIKeyJEHNGECVUYCLIX-OQRDICASSA-M
MW360.38 g/mol
LogP2.71
Rot. Bonds5

About (2S,5Z,6E)-3-(acetamidomethyl)-5,6-bis(prop-2-enylidene)-2-(trifluoromethyl)cyclohex-3-ene-1-sulfinate

(2S,5Z,6E)-3-(acetamidomethyl)-5,6-bis(prop-2-enylidene)-2-(trifluoromethyl)cyclohex-3-ene-1-sulfinate (PubChem CID 129306792) has the molecular formula C16H17F3NO3S- and a molecular weight of 360.38 g/mol. Its IUPAC name is (2S,5Z,6E)-3-(acetamidomethyl)-5,6-bis(prop-2-enylidene)-2-(trifluoromethyl)cyclohex-3-ene-1-sulfinate.

Molecular Properties

Compound Name(2S,5Z,6E)-3-(acetamidomethyl)-5,6-bis(prop-2-enylidene)-2-(trifluoromethyl)cyclohex-3-ene-1-sulfinate
PubChem CID129306792
Molecular FormulaC16H17F3NO3S-
Molecular Weight360.38 g/mol
Exact Mass360.09
IUPAC Name(2S,5Z,6E)-3-(acetamidomethyl)-5,6-bis(prop-2-enylidene)-2-(trifluoromethyl)cyclohex-3-ene-1-sulfinate
SMILESC=C/C=C1/C=C(CNC(C)=O)[C@@H](C(F)(F)F)C(S(=O)[O-])/C1=C/C=C
InChIInChI=1S/C16H18F3NO3S/c1-4-6-11-8-12(9-20-10(3)21)14(16(17,18)19)15(24(22)23)13(11)7-5-2/h4-8,14-15H,1-2,9H2,3H3,(H,20,21)(H,22,23)/p-1/b11-6-,13-7+/t14-,15?/m1/s1
InChIKeyJEHNGECVUYCLIX-OQRDICASSA-M
XLogP2.71
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,5Z,6E)-3-(acetamidomethyl)-5,6-bis(prop-2-enylidene)-2-(trifluoromethyl)cyclohex-3-ene-1-sulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,5Z,6E)-3-(acetamidomethyl)-5,6-bis(prop-2-enylidene)-2-(trifluoromethyl)cyclohex-3-ene-1-sulfinate?
The IUPAC name of (2S,5Z,6E)-3-(acetamidomethyl)-5,6-bis(prop-2-enylidene)-2-(trifluoromethyl)cyclohex-3-ene-1-sulfinate (CID 129306792) is (2S,5Z,6E)-3-(acetamidomethyl)-5,6-bis(prop-2-enylidene)-2-(trifluoromethyl)cyclohex-3-ene-1-sulfinate.
What is the SMILES notation for (2S,5Z,6E)-3-(acetamidomethyl)-5,6-bis(prop-2-enylidene)-2-(trifluoromethyl)cyclohex-3-ene-1-sulfinate?
The canonical SMILES for (2S,5Z,6E)-3-(acetamidomethyl)-5,6-bis(prop-2-enylidene)-2-(trifluoromethyl)cyclohex-3-ene-1-sulfinate is C=C/C=C1/C=C(CNC(C)=O)[C@@H](C(F)(F)F)C(S(=O)[O-])/C1=C/C=C.
What is the InChIKey of (2S,5Z,6E)-3-(acetamidomethyl)-5,6-bis(prop-2-enylidene)-2-(trifluoromethyl)cyclohex-3-ene-1-sulfinate?
The InChIKey is JEHNGECVUYCLIX-OQRDICASSA-M. The full InChI is InChI=1S/C16H18F3NO3S/c1-4-6-11-8-12(9-20-10(3)21)14(16(17,18)19)15(24(22)23)13(11)7-5-2/h4-8,14-15H,1-2,9H2,3H3,(H,20,21)(H,22,23)/p-1/b11-6-,13-7+/t14-,15?/m1/s1.
What are the key properties of (2S,5Z,6E)-3-(acetamidomethyl)-5,6-bis(prop-2-enylidene)-2-(trifluoromethyl)cyclohex-3-ene-1-sulfinate?
(2S,5Z,6E)-3-(acetamidomethyl)-5,6-bis(prop-2-enylidene)-2-(trifluoromethyl)cyclohex-3-ene-1-sulfinate has a molecular weight of 360.38 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5Z,6E)-3-(acetamidomethyl)-5,6-bis(prop-2-enylidene)-2-(trifluoromethyl)cyclohex-3-ene-1-sulfinate is sourced from PubChem (CID 129306792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).