(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'}

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

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

Launch Full Analysis

Related Compounds

3-prop-1-en-2-yl-2,3-dihydro-1-benzothiophene
CID 89250022
2,3-dihydro-1-benzothiophene-3-carboxylic acid
CID 54594261
2,3-dihydro-1-benzothiophen-3-yl-(3-methylphenyl)methanone
CID 105079264
2,3-dihydro-1-benzothiophene-3-carboxamide
CID 78993611
cyclopropyl(2,3-dihydro-1-benzothiophen-3-yl)methanone
CID 105107396
N-prop-2-ynyl-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 78993620
(3S,4R)-4-ethynyl-3-prop-1-en-2-yl-3,4-dihydro-2H-chromene
CID 12066849
[(3R)-2,3-dihydro-1-benzothiophen-3-yl]methanol
CID 124511720
3-N-[(3S)-2,3-dihydro-1-benzothiophen-3-yl]-1-N-methylbenzene-1,3-dicarboxamide
CID 97216887
2,3-dihydro-1-benzothiophen-3-yl(quinolin-6-yl)methanone
CID 105121584
1-(2,3-dihydro-1-benzothiophen-3-yl)but-3-yn-1-amine
CID 105077457
3-(2,3-dihydro-1-benzothiophen-3-yl)-2-methyl-1-phenylpropan-1-one
CID 104844996

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).