1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-2-prop-2-enoxyethanone

C15H17NO3S — CID 11483179

IUPAC1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-2-prop-2-enoxyethanone
SMILESC=CCOCC(=O)N1C(=S)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C15H17NO3S/c1-2-8-18-11-14(17)16-13(10-19-15(16)20)9-12-6-4-3-5-7-12/h2-7,13H,1,8-11H2/t13-/m0/s1
InChIKeyRFQZBTCTOSVKTM-ZDUSSCGKSA-N
MW291.37 g/mol
LogP1.94
Rot. Bonds6

About 1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-2-prop-2-enoxyethanone

1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-2-prop-2-enoxyethanone (PubChem CID 11483179) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-2-prop-2-enoxyethanone.

Molecular Properties

Compound Name1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-2-prop-2-enoxyethanone
PubChem CID11483179
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-2-prop-2-enoxyethanone
SMILESC=CCOCC(=O)N1C(=S)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C15H17NO3S/c1-2-8-18-11-14(17)16-13(10-19-15(16)20)9-12-6-4-3-5-7-12/h2-7,13H,1,8-11H2/t13-/m0/s1
InChIKeyRFQZBTCTOSVKTM-ZDUSSCGKSA-N
XLogP1.94
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Benzyl-3-propionyl-1,3-oxazolidine
CID 11842098
(S)-(+)-3-Acetyl-4-benzyl-2-oxazolidinone
CID 735929
4-Benzyl-2,2-dimethyl-3-propionyl-1,3-oxazolidine
CID 11842087
(S)-4-Benzyl-3-(pent-4-enoyl)oxazolidin-2-one
CID 10491506
1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3,3,3-trifluoropropan-1-one
CID 11953670
1-[(4R)-4-(Phenylmethyl)-2-thioxo-3-oxazolidinyl]-1-propanone
CID 640414
(Z)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-5-iodopent-4-en-1-one
CID 24862496
(R)-3-Acetyl-4-benzyloxazolidin-2-one
CID 735930
1-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]propan-1-one
CID 851748
(R)-4-Benzyl-3-pent-4-enoyloxazolidin-2-one
CID 10858190
(4R)-3-(1-Oxo-3-buten-1-yl)-4-(phenylmethyl)-2-oxazolidinone
CID 129080450
4-Benzyl-3-[2-(2,2,2-trifluoroethoxy)acetyl]-1,3-oxazolidin-2-one
CID 18003455

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-2-prop-2-enoxyethanone?
The IUPAC name of 1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-2-prop-2-enoxyethanone (CID 11483179) is 1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-2-prop-2-enoxyethanone.
What is the SMILES notation for 1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-2-prop-2-enoxyethanone?
The canonical SMILES for 1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-2-prop-2-enoxyethanone is C=CCOCC(=O)N1C(=S)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of 1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-2-prop-2-enoxyethanone?
The InChIKey is RFQZBTCTOSVKTM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-2-8-18-11-14(17)16-13(10-19-15(16)20)9-12-6-4-3-5-7-12/h2-7,13H,1,8-11H2/t13-/m0/s1.
What are the key properties of 1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-2-prop-2-enoxyethanone?
1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-2-prop-2-enoxyethanone has a molecular weight of 291.37 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-2-prop-2-enoxyethanone is sourced from PubChem (CID 11483179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).