[2-(4-chloroanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate

C13H13ClN2O3S2 — CID 73355082

IUPAC[2-(4-chloroanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate
SMILESO=C(CSC(=S)N[C@H]1CCOC1=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN2O3S2/c14-8-1-3-9(4-2-8)15-11(17)7-21-13(20)16-10-5-6-19-12(10)18/h1-4,10H,5-7H2,(H,15,17)(H,16,20)/t10-/m0/s1
InChIKeyZXPWYHHURLBQAK-JTQLQIEISA-N
MW344.85 g/mol
LogP2.20
Rot. Bonds4

About [2-(4-chloroanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate

[2-(4-chloroanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate (PubChem CID 73355082) has the molecular formula C13H13ClN2O3S2 and a molecular weight of 344.85 g/mol. Its IUPAC name is [2-(4-chloroanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate.

Molecular Properties

Compound Name[2-(4-chloroanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate
PubChem CID73355082
Molecular FormulaC13H13ClN2O3S2
Molecular Weight344.85 g/mol
Exact Mass344.01
IUPAC Name[2-(4-chloroanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate
SMILESO=C(CSC(=S)N[C@H]1CCOC1=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN2O3S2/c14-8-1-3-9(4-2-8)15-11(17)7-21-13(20)16-10-5-6-19-12(10)18/h1-4,10H,5-7H2,(H,15,17)(H,16,20)/t10-/m0/s1
InChIKeyZXPWYHHURLBQAK-JTQLQIEISA-N
XLogP2.20
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.85
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 6-{2-[(4-chlorophenyl)amino]-2-oxoethyl}-5-oxothiomorpholine-3-carboxylate
CID 581637
[2-(4-fluoroanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate
CID 118732995
Urea, 1-(p-chlorophenyl)-3-(2-oxotetrahydro-3-furyl)-
CID 3060088
[2-(3-chloroanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate
CID 73345989
(2-anilino-2-oxoethyl) N-[(3S)-2-oxooxolan-3-yl]carbamodithioate
CID 73345990
[2-(2-chloroanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate
CID 73345991
[2-(2-fluoroanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate
CID 73355081
[2-(2,4-dichloroanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate
CID 73356644
2-(2,4-dichloroanilino)-N-[(3S)-2-oxooxolan-3-yl]acetamide
CID 155515199
2-(4-chloroanilino)-N-[(3S)-2-oxooxolan-3-yl]acetamide
CID 155531302
2-(2-chloroanilino)-N-[(3S)-2-oxooxolan-3-yl]acetamide
CID 155533819
2-(3-chloroanilino)-N-[(3S)-2-oxooxolan-3-yl]acetamide
CID 155545575

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloroanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate?
The IUPAC name of [2-(4-chloroanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate (CID 73355082) is [2-(4-chloroanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate.
What is the SMILES notation for [2-(4-chloroanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate?
The canonical SMILES for [2-(4-chloroanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate is O=C(CSC(=S)N[C@H]1CCOC1=O)Nc1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chloroanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate?
The InChIKey is ZXPWYHHURLBQAK-JTQLQIEISA-N. The full InChI is InChI=1S/C13H13ClN2O3S2/c14-8-1-3-9(4-2-8)15-11(17)7-21-13(20)16-10-5-6-19-12(10)18/h1-4,10H,5-7H2,(H,15,17)(H,16,20)/t10-/m0/s1.
What are the key properties of [2-(4-chloroanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate?
[2-(4-chloroanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate has a molecular weight of 344.85 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloroanilino)-2-oxoethyl] N-[(3S)-2-oxooxolan-3-yl]carbamodithioate is sourced from PubChem (CID 73355082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).