(1-methoxy-1-oxopropan-2-yl)carbamodithioic acid

C5H9NO2S2 — CID 102077472

IUPAC(1-methoxy-1-oxopropan-2-yl)carbamodithioic acid
SMILESCOC(=O)C(C)NC(=S)S
InChIInChI=1S/C5H9NO2S2/c1-3(4(7)8-2)6-5(9)10/h3H,1-2H3,(H2,6,9,10)
InChIKeySGGQFYVPKCWCIE-UHFFFAOYSA-N
MW179.27 g/mol
LogP0.35
Rot. Bonds2

About (1-methoxy-1-oxopropan-2-yl)carbamodithioic acid

(1-methoxy-1-oxopropan-2-yl)carbamodithioic acid (PubChem CID 102077472) has the molecular formula C5H9NO2S2 and a molecular weight of 179.27 g/mol. Its IUPAC name is (1-methoxy-1-oxopropan-2-yl)carbamodithioic acid.

Molecular Properties

Compound Name(1-methoxy-1-oxopropan-2-yl)carbamodithioic acid
PubChem CID102077472
Molecular FormulaC5H9NO2S2
Molecular Weight179.27 g/mol
Exact Mass179.01
IUPAC Name(1-methoxy-1-oxopropan-2-yl)carbamodithioic acid
SMILESCOC(=O)C(C)NC(=S)S
InChIInChI=1S/C5H9NO2S2/c1-3(4(7)8-2)6-5(9)10/h3H,1-2H3,(H2,6,9,10)
InChIKeySGGQFYVPKCWCIE-UHFFFAOYSA-N
XLogP0.35
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.27
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-acetamidopropanoate
CID 6951031
methyl 2-(propylcarbamothioylamino)propanoate
CID 116507684
carbamothioic S-acid;O-methyl carbamothioate;N-propan-2-ylacetamide
CID 88735839
methyl 2-(2-chloropropanoylamino)propanoate
CID 60780321
methyl (2S)-2-(2,2-dimethylpropanoylamino)propanoate
CID 7024878
methyl (2S)-2-[(2-amino-2-methylpropanoyl)amino]propanoate
CID 61265011
methyl (2R)-2-[[(2R)-2-[[(2R)-2-acetamidopropanoyl]amino]propanoyl]amino]propanoate
CID 36688580
[(1-methoxy-1-oxopropan-2-yl)amino]-oxomethanesulfonic acid
CID 74083845
methyl 2-(cycloheptanecarbonylamino)propanoate
CID 55208947
methyl (2S)-2-(cyclohexanecarbonylamino)propanoate
CID 2476646
propan-2-amine;propan-2-ylcarbamodithioic acid
CID 5355267
methyl (2S)-2-(fluoroamino)propanoate
CID 141384142

Frequently Asked Questions

What is the IUPAC name of (1-methoxy-1-oxopropan-2-yl)carbamodithioic acid?
The IUPAC name of (1-methoxy-1-oxopropan-2-yl)carbamodithioic acid (CID 102077472) is (1-methoxy-1-oxopropan-2-yl)carbamodithioic acid.
What is the SMILES notation for (1-methoxy-1-oxopropan-2-yl)carbamodithioic acid?
The canonical SMILES for (1-methoxy-1-oxopropan-2-yl)carbamodithioic acid is COC(=O)C(C)NC(=S)S.
What is the InChIKey of (1-methoxy-1-oxopropan-2-yl)carbamodithioic acid?
The InChIKey is SGGQFYVPKCWCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO2S2/c1-3(4(7)8-2)6-5(9)10/h3H,1-2H3,(H2,6,9,10).
What are the key properties of (1-methoxy-1-oxopropan-2-yl)carbamodithioic acid?
(1-methoxy-1-oxopropan-2-yl)carbamodithioic acid has a molecular weight of 179.27 g/mol, XLogP of 0.35, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methoxy-1-oxopropan-2-yl)carbamodithioic acid is sourced from PubChem (CID 102077472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).