(E)-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]but-2-en-1-one

C10H15NO2S — CID 15891661

IUPAC(E)-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]but-2-en-1-one
SMILESC/C=C/C(=O)N1C(=S)OC[C@@H]1C(C)C
InChIInChI=1S/C10H15NO2S/c1-4-5-9(12)11-8(7(2)3)6-13-10(11)14/h4-5,7-8H,6H2,1-3H3/b5-4+/t8-/m1/s1
InChIKeyDWJYBKQBGSHAHH-WTSVBCDHSA-N
MW213.30 g/mol
LogP1.73
Rot. Bonds2

About (E)-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]but-2-en-1-one

(E)-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]but-2-en-1-one (PubChem CID 15891661) has the molecular formula C10H15NO2S and a molecular weight of 213.30 g/mol. Its IUPAC name is (E)-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]but-2-en-1-one
PubChem CID15891661
Molecular FormulaC10H15NO2S
Molecular Weight213.30 g/mol
Exact Mass213.08
IUPAC Name(E)-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]but-2-en-1-one
SMILESC/C=C/C(=O)N1C(=S)OC[C@@H]1C(C)C
InChIInChI=1S/C10H15NO2S/c1-4-5-9(12)11-8(7(2)3)6-13-10(11)14/h4-5,7-8H,6H2,1-3H3/b5-4+/t8-/m1/s1
InChIKeyDWJYBKQBGSHAHH-WTSVBCDHSA-N
XLogP1.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (E)-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]but-2-en-1-one 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

(4S)-3-(5-methylhex-2-enoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 91390959
(4S)-3-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 90706229
3-but-2-enoyl-4-methyl-1,3-oxazolidin-2-one
CID 59890147
(4R)-3-methylsulfanyl-4-propan-2-yl-1,3-oxazolidine-2-thione
CID 146326479
(4S)-3-(2,2-dichloroacetyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 44889097
(4S)-3-(2-fluoropropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 77106963
3-[(E)-3-naphthalen-1-ylprop-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 175509313
2-methyl-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pentane-1,3-dione
CID 10444361
(4S)-4-propan-2-yl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 11314073
(4S)-3-hept-6-enoyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11053746
1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]ethylidenevanadium
CID 145149624
(4S)-4-propan-2-yl-3-[(E)-prop-1-enyl]-1,3-oxazolidin-2-one
CID 101347462

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]but-2-en-1-one?
The IUPAC name of (E)-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]but-2-en-1-one (CID 15891661) is (E)-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]but-2-en-1-one.
What is the SMILES notation for (E)-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]but-2-en-1-one?
The canonical SMILES for (E)-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]but-2-en-1-one is C/C=C/C(=O)N1C(=S)OC[C@@H]1C(C)C.
What is the InChIKey of (E)-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]but-2-en-1-one?
The InChIKey is DWJYBKQBGSHAHH-WTSVBCDHSA-N. The full InChI is InChI=1S/C10H15NO2S/c1-4-5-9(12)11-8(7(2)3)6-13-10(11)14/h4-5,7-8H,6H2,1-3H3/b5-4+/t8-/m1/s1.
What are the key properties of (E)-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]but-2-en-1-one?
(E)-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]but-2-en-1-one has a molecular weight of 213.30 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]but-2-en-1-one is sourced from PubChem (CID 15891661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).