(1-cyano-2-hydroxyethyl) 2,2-bis(sulfanyl)acetate

C5H7NO3S2 — CID 88739377

IUPAC(1-cyano-2-hydroxyethyl) 2,2-bis(sulfanyl)acetate
SMILESN#CC(CO)OC(=O)C(S)S
InChIInChI=1S/C5H7NO3S2/c6-1-3(2-7)9-4(8)5(10)11/h3,5,7,10-11H,2H2
InChIKeyLBDOVKTVOKCMIL-UHFFFAOYSA-N
MW193.25 g/mol
LogP-0.40
Rot. Bonds3

About (1-cyano-2-hydroxyethyl) 2,2-bis(sulfanyl)acetate

(1-cyano-2-hydroxyethyl) 2,2-bis(sulfanyl)acetate (PubChem CID 88739377) has the molecular formula C5H7NO3S2 and a molecular weight of 193.25 g/mol. Its IUPAC name is (1-cyano-2-hydroxyethyl) 2,2-bis(sulfanyl)acetate.

Molecular Properties

Compound Name(1-cyano-2-hydroxyethyl) 2,2-bis(sulfanyl)acetate
PubChem CID88739377
Molecular FormulaC5H7NO3S2
Molecular Weight193.25 g/mol
Exact Mass192.99
IUPAC Name(1-cyano-2-hydroxyethyl) 2,2-bis(sulfanyl)acetate
SMILESN#CC(CO)OC(=O)C(S)S
InChIInChI=1S/C5H7NO3S2/c6-1-3(2-7)9-4(8)5(10)11/h3,5,7,10-11H,2H2
InChIKeyLBDOVKTVOKCMIL-UHFFFAOYSA-N
XLogP-0.40
TPSA70.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-cyano-2-hydroxyethyl) 2,2-bis(sulfanyl)acetate?
The IUPAC name of (1-cyano-2-hydroxyethyl) 2,2-bis(sulfanyl)acetate (CID 88739377) is (1-cyano-2-hydroxyethyl) 2,2-bis(sulfanyl)acetate.
What is the SMILES notation for (1-cyano-2-hydroxyethyl) 2,2-bis(sulfanyl)acetate?
The canonical SMILES for (1-cyano-2-hydroxyethyl) 2,2-bis(sulfanyl)acetate is N#CC(CO)OC(=O)C(S)S.
What is the InChIKey of (1-cyano-2-hydroxyethyl) 2,2-bis(sulfanyl)acetate?
The InChIKey is LBDOVKTVOKCMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO3S2/c6-1-3(2-7)9-4(8)5(10)11/h3,5,7,10-11H,2H2.
What are the key properties of (1-cyano-2-hydroxyethyl) 2,2-bis(sulfanyl)acetate?
(1-cyano-2-hydroxyethyl) 2,2-bis(sulfanyl)acetate has a molecular weight of 193.25 g/mol, XLogP of -0.40, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyano-2-hydroxyethyl) 2,2-bis(sulfanyl)acetate is sourced from PubChem (CID 88739377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).