[(2S)-1-oxo-3-phenyl-1-prop-2-enoxypropan-2-yl]carbamodithioic acid

C13H15NO2S2 — CID 10755288

IUPAC[(2S)-1-oxo-3-phenyl-1-prop-2-enoxypropan-2-yl]carbamodithioic acid
SMILESC=CCOC(=O)[C@H](Cc1ccccc1)NC(=S)S
InChIInChI=1S/C13H15NO2S2/c1-2-8-16-12(15)11(14-13(17)18)9-10-6-4-3-5-7-10/h2-7,11H,1,8-9H2,(H2,14,17,18)/t11-/m0/s1
InChIKeyPAGPVGWWPZOHEK-NSHDSACASA-N
MW281.40 g/mol
LogP2.13
Rot. Bonds6

About [(2S)-1-oxo-3-phenyl-1-prop-2-enoxypropan-2-yl]carbamodithioic acid

[(2S)-1-oxo-3-phenyl-1-prop-2-enoxypropan-2-yl]carbamodithioic acid (PubChem CID 10755288) has the molecular formula C13H15NO2S2 and a molecular weight of 281.40 g/mol. Its IUPAC name is [(2S)-1-oxo-3-phenyl-1-prop-2-enoxypropan-2-yl]carbamodithioic acid.

Molecular Properties

Compound Name[(2S)-1-oxo-3-phenyl-1-prop-2-enoxypropan-2-yl]carbamodithioic acid
PubChem CID10755288
Molecular FormulaC13H15NO2S2
Molecular Weight281.40 g/mol
Exact Mass281.05
IUPAC Name[(2S)-1-oxo-3-phenyl-1-prop-2-enoxypropan-2-yl]carbamodithioic acid
SMILESC=CCOC(=O)[C@H](Cc1ccccc1)NC(=S)S
InChIInChI=1S/C13H15NO2S2/c1-2-8-16-12(15)11(14-13(17)18)9-10-6-4-3-5-7-10/h2-7,11H,1,8-9H2,(H2,14,17,18)/t11-/m0/s1
InChIKeyPAGPVGWWPZOHEK-NSHDSACASA-N
XLogP2.13
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl 2-acetamido-3-phenylpropanoate
CID 67861806
(1-ethoxy-1-oxo-3-phenylpropan-2-yl)carbamodithioic acid
CID 11780574
prop-2-enyl 2-[(2-bromoacetyl)amino]-3-phenylpropanoate
CID 67861477
prop-2-enyl 2-(pentanoylamino)-3-phenylpropanoate
CID 67861490
prop-2-enyl (2R)-2-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 40578348
prop-2-enyl 3-phenyl-2-(phenylmethoxyamino)propanoate
CID 87946650
prop-2-enyl (2S)-2-(naphthalen-1-ylcarbamoylamino)-3-phenylpropanoate
CID 40634959
(2R)-3-phenyl-2-(prop-2-enoxycarbonylamino)propanoate
CID 7015060
prop-2-enyl (2R)-2-[(3-chlorophenyl)carbamoylamino]-3-phenylpropanoate
CID 40626177
3-phenyl-2-[[3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]propanoic acid
CID 20643463
octyl 3-phenyl-2-(prop-2-enoxycarbonylamino)propanoate
CID 6423297
ethyl 3-phenyl-2-(prop-2-enylamino)propanoate
CID 55063338

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-3-phenyl-1-prop-2-enoxypropan-2-yl]carbamodithioic acid?
The IUPAC name of [(2S)-1-oxo-3-phenyl-1-prop-2-enoxypropan-2-yl]carbamodithioic acid (CID 10755288) is [(2S)-1-oxo-3-phenyl-1-prop-2-enoxypropan-2-yl]carbamodithioic acid.
What is the SMILES notation for [(2S)-1-oxo-3-phenyl-1-prop-2-enoxypropan-2-yl]carbamodithioic acid?
The canonical SMILES for [(2S)-1-oxo-3-phenyl-1-prop-2-enoxypropan-2-yl]carbamodithioic acid is C=CCOC(=O)[C@H](Cc1ccccc1)NC(=S)S.
What is the InChIKey of [(2S)-1-oxo-3-phenyl-1-prop-2-enoxypropan-2-yl]carbamodithioic acid?
The InChIKey is PAGPVGWWPZOHEK-NSHDSACASA-N. The full InChI is InChI=1S/C13H15NO2S2/c1-2-8-16-12(15)11(14-13(17)18)9-10-6-4-3-5-7-10/h2-7,11H,1,8-9H2,(H2,14,17,18)/t11-/m0/s1.
What are the key properties of [(2S)-1-oxo-3-phenyl-1-prop-2-enoxypropan-2-yl]carbamodithioic acid?
[(2S)-1-oxo-3-phenyl-1-prop-2-enoxypropan-2-yl]carbamodithioic acid has a molecular weight of 281.40 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-3-phenyl-1-prop-2-enoxypropan-2-yl]carbamodithioic acid is sourced from PubChem (CID 10755288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).