(3S,4R)-4-ethynyl-3-(1-phenylethenyl)-3,4-dihydro-2H-thiochromene

C19H16S — CID 102473499

IUPAC(3S,4R)-4-ethynyl-3-(1-phenylethenyl)-3,4-dihydro-2H-thiochromene
SMILESC#C[C@@H]1c2ccccc2SC[C@@H]1C(=C)c1ccccc1
InChIInChI=1S/C19H16S/c1-3-16-17-11-7-8-12-19(17)20-13-18(16)14(2)15-9-5-4-6-10-15/h1,4-12,16,18H,2,13H2/t16-,18-/m1/s1
InChIKeyQGZOHUIISMVZNH-SJLPKXTDSA-N
MW276.40 g/mol
LogP4.84
Rot. Bonds2

About (3S,4R)-4-ethynyl-3-(1-phenylethenyl)-3,4-dihydro-2H-thiochromene

(3S,4R)-4-ethynyl-3-(1-phenylethenyl)-3,4-dihydro-2H-thiochromene (PubChem CID 102473499) has the molecular formula C19H16S and a molecular weight of 276.40 g/mol. Its IUPAC name is (3S,4R)-4-ethynyl-3-(1-phenylethenyl)-3,4-dihydro-2H-thiochromene.

Molecular Properties

Compound Name(3S,4R)-4-ethynyl-3-(1-phenylethenyl)-3,4-dihydro-2H-thiochromene
PubChem CID102473499
Molecular FormulaC19H16S
Molecular Weight276.40 g/mol
Exact Mass276.10
IUPAC Name(3S,4R)-4-ethynyl-3-(1-phenylethenyl)-3,4-dihydro-2H-thiochromene
SMILESC#C[C@@H]1c2ccccc2SC[C@@H]1C(=C)c1ccccc1
InChIInChI=1S/C19H16S/c1-3-16-17-11-7-8-12-19(17)20-13-18(16)14(2)15-9-5-4-6-10-15/h1,4-12,16,18H,2,13H2/t16-,18-/m1/s1
InChIKeyQGZOHUIISMVZNH-SJLPKXTDSA-N
XLogP4.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-ethynyl-3-(1-phenylethenyl)-3,4-dihydro-2H-thiochromene?
The IUPAC name of (3S,4R)-4-ethynyl-3-(1-phenylethenyl)-3,4-dihydro-2H-thiochromene (CID 102473499) is (3S,4R)-4-ethynyl-3-(1-phenylethenyl)-3,4-dihydro-2H-thiochromene.
What is the SMILES notation for (3S,4R)-4-ethynyl-3-(1-phenylethenyl)-3,4-dihydro-2H-thiochromene?
The canonical SMILES for (3S,4R)-4-ethynyl-3-(1-phenylethenyl)-3,4-dihydro-2H-thiochromene is C#C[C@@H]1c2ccccc2SC[C@@H]1C(=C)c1ccccc1.
What is the InChIKey of (3S,4R)-4-ethynyl-3-(1-phenylethenyl)-3,4-dihydro-2H-thiochromene?
The InChIKey is QGZOHUIISMVZNH-SJLPKXTDSA-N. The full InChI is InChI=1S/C19H16S/c1-3-16-17-11-7-8-12-19(17)20-13-18(16)14(2)15-9-5-4-6-10-15/h1,4-12,16,18H,2,13H2/t16-,18-/m1/s1.
What are the key properties of (3S,4R)-4-ethynyl-3-(1-phenylethenyl)-3,4-dihydro-2H-thiochromene?
(3S,4R)-4-ethynyl-3-(1-phenylethenyl)-3,4-dihydro-2H-thiochromene has a molecular weight of 276.40 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-ethynyl-3-(1-phenylethenyl)-3,4-dihydro-2H-thiochromene is sourced from PubChem (CID 102473499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).