3-[bis(sulfanyl)carbamoyloxy]propanoic acid

C4H7NO4S2 — CID 57010225

IUPAC3-[bis(sulfanyl)carbamoyloxy]propanoic acid
SMILESO=C(O)CCOC(=O)N(S)S
InChIInChI=1S/C4H7NO4S2/c6-3(7)1-2-9-4(8)5(10)11/h10-11H,1-2H2,(H,6,7)
InChIKeyDDFSVZFCQQNLSA-UHFFFAOYSA-N
MW197.24 g/mol
LogP0.59
Rot. Bonds3

About 3-[bis(sulfanyl)carbamoyloxy]propanoic acid

3-[bis(sulfanyl)carbamoyloxy]propanoic acid (PubChem CID 57010225) has the molecular formula C4H7NO4S2 and a molecular weight of 197.24 g/mol. Its IUPAC name is 3-[bis(sulfanyl)carbamoyloxy]propanoic acid.

Molecular Properties

Compound Name3-[bis(sulfanyl)carbamoyloxy]propanoic acid
PubChem CID57010225
Molecular FormulaC4H7NO4S2
Molecular Weight197.24 g/mol
Exact Mass196.98
IUPAC Name3-[bis(sulfanyl)carbamoyloxy]propanoic acid
SMILESO=C(O)CCOC(=O)N(S)S
InChIInChI=1S/C4H7NO4S2/c6-3(7)1-2-9-4(8)5(10)11/h10-11H,1-2H2,(H,6,7)
InChIKeyDDFSVZFCQQNLSA-UHFFFAOYSA-N
XLogP0.59
TPSA66.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-aminoethyl N,N-bis(sulfanyl)carbamate
CID 87837441
2-hydroxyprop-2-enyl N,N-bis(sulfanyl)carbamate
CID 87690036
butyl N,N-bis(sulfanyl)carbamate;nickel
CID 88645134
hexyl N,N-bis(sulfanyl)carbamate
CID 57100182
3-butanoyloxypropanoic acid;ethane
CID 159299960
3-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]propanoic acid
CID 13225972
4-(2-bromoethoxy)-4-oxobutanoic acid
CID 3289614
3-[2-[2-(diaminoamino)ethoxy]ethoxy]propanoic acid
CID 122463166
3-[2-[2-(2-carboxyethoxy)ethyl-methylamino]ethoxy]propanoic acid
CID 170368150
4-[2-[bis[2-(3-carboxypropanoyloxy)ethyl]amino]ethoxy]-4-oxobutanoic acid
CID 59383186
2-chloroprop-2-enyl N,N-bis(sulfanyl)carbamate
CID 174397624
3-(2-sulfanylethoxy)propanoic acid
CID 19987106

Frequently Asked Questions

What is the IUPAC name of 3-[bis(sulfanyl)carbamoyloxy]propanoic acid?
The IUPAC name of 3-[bis(sulfanyl)carbamoyloxy]propanoic acid (CID 57010225) is 3-[bis(sulfanyl)carbamoyloxy]propanoic acid.
What is the SMILES notation for 3-[bis(sulfanyl)carbamoyloxy]propanoic acid?
The canonical SMILES for 3-[bis(sulfanyl)carbamoyloxy]propanoic acid is O=C(O)CCOC(=O)N(S)S.
What is the InChIKey of 3-[bis(sulfanyl)carbamoyloxy]propanoic acid?
The InChIKey is DDFSVZFCQQNLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO4S2/c6-3(7)1-2-9-4(8)5(10)11/h10-11H,1-2H2,(H,6,7).
What are the key properties of 3-[bis(sulfanyl)carbamoyloxy]propanoic acid?
3-[bis(sulfanyl)carbamoyloxy]propanoic acid has a molecular weight of 197.24 g/mol, XLogP of 0.59, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(sulfanyl)carbamoyloxy]propanoic acid is sourced from PubChem (CID 57010225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).