(3R,4S)-4-(2-methylprop-2-enyl)-3-prop-2-enyl-2-prop-2-enylsulfanyl-3,4-dihydropyridine

C15H21NS — CID 135040542

IUPAC(3R,4S)-4-(2-methylprop-2-enyl)-3-prop-2-enyl-2-prop-2-enylsulfanyl-3,4-dihydropyridine
SMILESC=CCSC1=NC=C[C@H](CC(=C)C)[C@H]1CC=C
InChIInChI=1S/C15H21NS/c1-5-7-14-13(11-12(3)4)8-9-16-15(14)17-10-6-2/h5-6,8-9,13-14H,1-3,7,10-11H2,4H3/t13-,14-/m1/s1
InChIKeyCSFWKGMCONVBQX-ZIAGYGMSSA-N
MW247.41 g/mol
LogP4.61
Rot. Bonds6

About (3R,4S)-4-(2-methylprop-2-enyl)-3-prop-2-enyl-2-prop-2-enylsulfanyl-3,4-dihydropyridine

(3R,4S)-4-(2-methylprop-2-enyl)-3-prop-2-enyl-2-prop-2-enylsulfanyl-3,4-dihydropyridine (PubChem CID 135040542) has the molecular formula C15H21NS and a molecular weight of 247.41 g/mol. Its IUPAC name is (3R,4S)-4-(2-methylprop-2-enyl)-3-prop-2-enyl-2-prop-2-enylsulfanyl-3,4-dihydropyridine.

Molecular Properties

Compound Name(3R,4S)-4-(2-methylprop-2-enyl)-3-prop-2-enyl-2-prop-2-enylsulfanyl-3,4-dihydropyridine
PubChem CID135040542
Molecular FormulaC15H21NS
Molecular Weight247.41 g/mol
Exact Mass247.14
IUPAC Name(3R,4S)-4-(2-methylprop-2-enyl)-3-prop-2-enyl-2-prop-2-enylsulfanyl-3,4-dihydropyridine
SMILESC=CCSC1=NC=C[C@H](CC(=C)C)[C@H]1CC=C
InChIInChI=1S/C15H21NS/c1-5-7-14-13(11-12(3)4)8-9-16-15(14)17-10-6-2/h5-6,8-9,13-14H,1-3,7,10-11H2,4H3/t13-,14-/m1/s1
InChIKeyCSFWKGMCONVBQX-ZIAGYGMSSA-N
XLogP4.61
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.41
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-ethenyl-4-ethyl-3,4-dihydrothiopyran-2-imine
CID 90893189
2-Butan-2-yl-6-methyl-6-propyl-1,3-thiazine
CID 91070409
6-heptan-2-yl-2-methyl-6H-1,3-thiazine
CID 139385882
methyl 2,4,5-trimethyl-N-[(Z)-prop-1-enyl]hexanimidothioate
CID 155038825
2-butyl-6-pentyl-6H-1,3-thiazine
CID 174574002

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(2-methylprop-2-enyl)-3-prop-2-enyl-2-prop-2-enylsulfanyl-3,4-dihydropyridine?
The IUPAC name of (3R,4S)-4-(2-methylprop-2-enyl)-3-prop-2-enyl-2-prop-2-enylsulfanyl-3,4-dihydropyridine (CID 135040542) is (3R,4S)-4-(2-methylprop-2-enyl)-3-prop-2-enyl-2-prop-2-enylsulfanyl-3,4-dihydropyridine.
What is the SMILES notation for (3R,4S)-4-(2-methylprop-2-enyl)-3-prop-2-enyl-2-prop-2-enylsulfanyl-3,4-dihydropyridine?
The canonical SMILES for (3R,4S)-4-(2-methylprop-2-enyl)-3-prop-2-enyl-2-prop-2-enylsulfanyl-3,4-dihydropyridine is C=CCSC1=NC=C[C@H](CC(=C)C)[C@H]1CC=C.
What is the InChIKey of (3R,4S)-4-(2-methylprop-2-enyl)-3-prop-2-enyl-2-prop-2-enylsulfanyl-3,4-dihydropyridine?
The InChIKey is CSFWKGMCONVBQX-ZIAGYGMSSA-N. The full InChI is InChI=1S/C15H21NS/c1-5-7-14-13(11-12(3)4)8-9-16-15(14)17-10-6-2/h5-6,8-9,13-14H,1-3,7,10-11H2,4H3/t13-,14-/m1/s1.
What are the key properties of (3R,4S)-4-(2-methylprop-2-enyl)-3-prop-2-enyl-2-prop-2-enylsulfanyl-3,4-dihydropyridine?
(3R,4S)-4-(2-methylprop-2-enyl)-3-prop-2-enyl-2-prop-2-enylsulfanyl-3,4-dihydropyridine has a molecular weight of 247.41 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(2-methylprop-2-enyl)-3-prop-2-enyl-2-prop-2-enylsulfanyl-3,4-dihydropyridine is sourced from PubChem (CID 135040542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).