(Z)-2-(benzenesulfonyl)-3-[(2S)-2-methyl-2H-chromen-3-yl]prop-2-enenitrile

C19H15NO3S — CID 1160502

IUPAC(Z)-2-(benzenesulfonyl)-3-[(2S)-2-methyl-2H-chromen-3-yl]prop-2-enenitrile
SMILESC[C@@H]1Oc2ccccc2C=C1/C=C(/C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H15NO3S/c1-14-16(11-15-7-5-6-10-19(15)23-14)12-18(13-20)24(21,22)17-8-3-2-4-9-17/h2-12,14H,1H3/b18-12-/t14-/m0/s1
InChIKeyPGIJLNUAZNDSOA-HIXWQLQUSA-N
MW337.40 g/mol
LogP3.73
Rot. Bonds3

About (Z)-2-(benzenesulfonyl)-3-[(2S)-2-methyl-2H-chromen-3-yl]prop-2-enenitrile

(Z)-2-(benzenesulfonyl)-3-[(2S)-2-methyl-2H-chromen-3-yl]prop-2-enenitrile (PubChem CID 1160502) has the molecular formula C19H15NO3S and a molecular weight of 337.40 g/mol. Its IUPAC name is (Z)-2-(benzenesulfonyl)-3-[(2S)-2-methyl-2H-chromen-3-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(benzenesulfonyl)-3-[(2S)-2-methyl-2H-chromen-3-yl]prop-2-enenitrile
PubChem CID1160502
Molecular FormulaC19H15NO3S
Molecular Weight337.40 g/mol
Exact Mass337.08
IUPAC Name(Z)-2-(benzenesulfonyl)-3-[(2S)-2-methyl-2H-chromen-3-yl]prop-2-enenitrile
SMILESC[C@@H]1Oc2ccccc2C=C1/C=C(/C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H15NO3S/c1-14-16(11-15-7-5-6-10-19(15)23-14)12-18(13-20)24(21,22)17-8-3-2-4-9-17/h2-12,14H,1H3/b18-12-/t14-/m0/s1
InChIKeyPGIJLNUAZNDSOA-HIXWQLQUSA-N
XLogP3.73
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(benzenesulfonyl)-3-[(2S)-2-methyl-2H-chromen-3-yl]prop-2-enenitrile?
The IUPAC name of (Z)-2-(benzenesulfonyl)-3-[(2S)-2-methyl-2H-chromen-3-yl]prop-2-enenitrile (CID 1160502) is (Z)-2-(benzenesulfonyl)-3-[(2S)-2-methyl-2H-chromen-3-yl]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(benzenesulfonyl)-3-[(2S)-2-methyl-2H-chromen-3-yl]prop-2-enenitrile?
The canonical SMILES for (Z)-2-(benzenesulfonyl)-3-[(2S)-2-methyl-2H-chromen-3-yl]prop-2-enenitrile is C[C@@H]1Oc2ccccc2C=C1/C=C(/C#N)S(=O)(=O)c1ccccc1.
What is the InChIKey of (Z)-2-(benzenesulfonyl)-3-[(2S)-2-methyl-2H-chromen-3-yl]prop-2-enenitrile?
The InChIKey is PGIJLNUAZNDSOA-HIXWQLQUSA-N. The full InChI is InChI=1S/C19H15NO3S/c1-14-16(11-15-7-5-6-10-19(15)23-14)12-18(13-20)24(21,22)17-8-3-2-4-9-17/h2-12,14H,1H3/b18-12-/t14-/m0/s1.
What are the key properties of (Z)-2-(benzenesulfonyl)-3-[(2S)-2-methyl-2H-chromen-3-yl]prop-2-enenitrile?
(Z)-2-(benzenesulfonyl)-3-[(2S)-2-methyl-2H-chromen-3-yl]prop-2-enenitrile has a molecular weight of 337.40 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(benzenesulfonyl)-3-[(2S)-2-methyl-2H-chromen-3-yl]prop-2-enenitrile is sourced from PubChem (CID 1160502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).