carbonothioic O,S-acid;[5-[[(Z)-prop-1-enyl]amino]oxolan-2-yl]methyl 3-chlorobenzoate

C16H20ClNO5S — CID 172580898

IUPACcarbonothioic O,S-acid;[5-[[(Z)-prop-1-enyl]amino]oxolan-2-yl]methyl 3-chlorobenzoate
SMILESC/C=C\NC1CCC(COC(=O)c2cccc(Cl)c2)O1.O=C(O)S
InChIInChI=1S/C15H18ClNO3.CH2O2S/c1-2-8-17-14-7-6-13(20-14)10-19-15(18)11-4-3-5-12(16)9-11;2-1(3)4/h2-5,8-9,13-14,17H,6-7,10H2,1H3;4H,(H,2,3)/b8-2-;
InChIKeyRVTBXKLKINGSQC-WENINEFDSA-N
MW373.86 g/mol
LogP3.72
Rot. Bonds5

About carbonothioic O,S-acid;[5-[[(Z)-prop-1-enyl]amino]oxolan-2-yl]methyl 3-chlorobenzoate

carbonothioic O,S-acid;[5-[[(Z)-prop-1-enyl]amino]oxolan-2-yl]methyl 3-chlorobenzoate (PubChem CID 172580898) has the molecular formula C16H20ClNO5S and a molecular weight of 373.86 g/mol. Its IUPAC name is carbonothioic O,S-acid;[5-[[(Z)-prop-1-enyl]amino]oxolan-2-yl]methyl 3-chlorobenzoate.

Molecular Properties

Compound Namecarbonothioic O,S-acid;[5-[[(Z)-prop-1-enyl]amino]oxolan-2-yl]methyl 3-chlorobenzoate
PubChem CID172580898
Molecular FormulaC16H20ClNO5S
Molecular Weight373.86 g/mol
Exact Mass373.08
IUPAC Namecarbonothioic O,S-acid;[5-[[(Z)-prop-1-enyl]amino]oxolan-2-yl]methyl 3-chlorobenzoate
SMILESC/C=C\NC1CCC(COC(=O)c2cccc(Cl)c2)O1.O=C(O)S
InChIInChI=1S/C15H18ClNO3.CH2O2S/c1-2-8-17-14-7-6-13(20-14)10-19-15(18)11-4-3-5-12(16)9-11;2-1(3)4/h2-5,8-9,13-14,17H,6-7,10H2,1H3;4H,(H,2,3)/b8-2-;
InChIKeyRVTBXKLKINGSQC-WENINEFDSA-N
XLogP3.72
TPSA84.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.86
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(5R)-5-[[(Z)-prop-1-enyl]amino]oxolan-2-yl]methyl 3-chlorobenzoate
CID 171528670
[5-[[(Z)-prop-1-enyl]amino]oxolan-2-yl]methyl 3-chlorobenzoate
CID 156804245
[5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 3-chlorobenzoate
CID 171528800
[(2S)-5-(acetyloxyamino)oxolan-2-yl]methyl benzoate
CID 137453027
(2-methylcyclopropyl)methyl 3-chlorobenzoate
CID 86890031
[(2R)-5-hydroxyoxolan-2-yl]methyl benzoate;propane-2,2-diol
CID 145051457
oxolan-2-ylmethyl 3-(3-chlorophenyl)but-2-enoate
CID 71861239
1-O-(cyclopropylmethyl) 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate
CID 165037318
[2-(cycloheptylamino)-2-oxoethyl] 3-chlorobenzoate
CID 2121282
3-chlorobenzenecarboperoxoic acid;methanamine
CID 172721776
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-chlorobenzoate
CID 2503845
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 3-chlorobenzoate
CID 7838563

Frequently Asked Questions

What is the IUPAC name of carbonothioic O,S-acid;[5-[[(Z)-prop-1-enyl]amino]oxolan-2-yl]methyl 3-chlorobenzoate?
The IUPAC name of carbonothioic O,S-acid;[5-[[(Z)-prop-1-enyl]amino]oxolan-2-yl]methyl 3-chlorobenzoate (CID 172580898) is carbonothioic O,S-acid;[5-[[(Z)-prop-1-enyl]amino]oxolan-2-yl]methyl 3-chlorobenzoate.
What is the SMILES notation for carbonothioic O,S-acid;[5-[[(Z)-prop-1-enyl]amino]oxolan-2-yl]methyl 3-chlorobenzoate?
The canonical SMILES for carbonothioic O,S-acid;[5-[[(Z)-prop-1-enyl]amino]oxolan-2-yl]methyl 3-chlorobenzoate is C/C=C\NC1CCC(COC(=O)c2cccc(Cl)c2)O1.O=C(O)S.
What is the InChIKey of carbonothioic O,S-acid;[5-[[(Z)-prop-1-enyl]amino]oxolan-2-yl]methyl 3-chlorobenzoate?
The InChIKey is RVTBXKLKINGSQC-WENINEFDSA-N. The full InChI is InChI=1S/C15H18ClNO3.CH2O2S/c1-2-8-17-14-7-6-13(20-14)10-19-15(18)11-4-3-5-12(16)9-11;2-1(3)4/h2-5,8-9,13-14,17H,6-7,10H2,1H3;4H,(H,2,3)/b8-2-;.
What are the key properties of carbonothioic O,S-acid;[5-[[(Z)-prop-1-enyl]amino]oxolan-2-yl]methyl 3-chlorobenzoate?
carbonothioic O,S-acid;[5-[[(Z)-prop-1-enyl]amino]oxolan-2-yl]methyl 3-chlorobenzoate has a molecular weight of 373.86 g/mol, XLogP of 3.72, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbonothioic O,S-acid;[5-[[(Z)-prop-1-enyl]amino]oxolan-2-yl]methyl 3-chlorobenzoate is sourced from PubChem (CID 172580898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).