3-hydroxy-4-(3-hydroxy-2-nitrosopropyl)sulfanyl-2-[(3-hydroxy-2-nitrosopropyl)sulfanylmethyl]butanenitrile

C11H19N3O5S2 — CID 170087315

IUPAC3-hydroxy-4-(3-hydroxy-2-nitrosopropyl)sulfanyl-2-[(3-hydroxy-2-nitrosopropyl)sulfanylmethyl]butanenitrile
SMILESN#CC(CSCC(CO)N=O)C(O)CSCC(CO)N=O
InChIInChI=1S/C11H19N3O5S2/c12-1-8(4-20-5-9(2-15)13-18)11(17)7-21-6-10(3-16)14-19/h8-11,15-17H,2-7H2
InChIKeyLWJIDQNBTBLRNV-UHFFFAOYSA-N
MW337.42 g/mol
LogP0.21
Rot. Bonds13

About 3-hydroxy-4-(3-hydroxy-2-nitrosopropyl)sulfanyl-2-[(3-hydroxy-2-nitrosopropyl)sulfanylmethyl]butanenitrile

3-hydroxy-4-(3-hydroxy-2-nitrosopropyl)sulfanyl-2-[(3-hydroxy-2-nitrosopropyl)sulfanylmethyl]butanenitrile (PubChem CID 170087315) has the molecular formula C11H19N3O5S2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 3-hydroxy-4-(3-hydroxy-2-nitrosopropyl)sulfanyl-2-[(3-hydroxy-2-nitrosopropyl)sulfanylmethyl]butanenitrile.

Molecular Properties

Compound Name3-hydroxy-4-(3-hydroxy-2-nitrosopropyl)sulfanyl-2-[(3-hydroxy-2-nitrosopropyl)sulfanylmethyl]butanenitrile
PubChem CID170087315
Molecular FormulaC11H19N3O5S2
Molecular Weight337.42 g/mol
Exact Mass337.08
IUPAC Name3-hydroxy-4-(3-hydroxy-2-nitrosopropyl)sulfanyl-2-[(3-hydroxy-2-nitrosopropyl)sulfanylmethyl]butanenitrile
SMILESN#CC(CSCC(CO)N=O)C(O)CSCC(CO)N=O
InChIInChI=1S/C11H19N3O5S2/c12-1-8(4-20-5-9(2-15)13-18)11(17)7-21-6-10(3-16)14-19/h8-11,15-17H,2-7H2
InChIKeyLWJIDQNBTBLRNV-UHFFFAOYSA-N
XLogP0.21
TPSA143.34 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(3-hydroxy-2-nitrosopropyl)sulfanyl-2-[(3-hydroxy-2-nitrosopropyl)sulfanylmethyl]butanenitrile?
The IUPAC name of 3-hydroxy-4-(3-hydroxy-2-nitrosopropyl)sulfanyl-2-[(3-hydroxy-2-nitrosopropyl)sulfanylmethyl]butanenitrile (CID 170087315) is 3-hydroxy-4-(3-hydroxy-2-nitrosopropyl)sulfanyl-2-[(3-hydroxy-2-nitrosopropyl)sulfanylmethyl]butanenitrile.
What is the SMILES notation for 3-hydroxy-4-(3-hydroxy-2-nitrosopropyl)sulfanyl-2-[(3-hydroxy-2-nitrosopropyl)sulfanylmethyl]butanenitrile?
The canonical SMILES for 3-hydroxy-4-(3-hydroxy-2-nitrosopropyl)sulfanyl-2-[(3-hydroxy-2-nitrosopropyl)sulfanylmethyl]butanenitrile is N#CC(CSCC(CO)N=O)C(O)CSCC(CO)N=O.
What is the InChIKey of 3-hydroxy-4-(3-hydroxy-2-nitrosopropyl)sulfanyl-2-[(3-hydroxy-2-nitrosopropyl)sulfanylmethyl]butanenitrile?
The InChIKey is LWJIDQNBTBLRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O5S2/c12-1-8(4-20-5-9(2-15)13-18)11(17)7-21-6-10(3-16)14-19/h8-11,15-17H,2-7H2.
What are the key properties of 3-hydroxy-4-(3-hydroxy-2-nitrosopropyl)sulfanyl-2-[(3-hydroxy-2-nitrosopropyl)sulfanylmethyl]butanenitrile?
3-hydroxy-4-(3-hydroxy-2-nitrosopropyl)sulfanyl-2-[(3-hydroxy-2-nitrosopropyl)sulfanylmethyl]butanenitrile has a molecular weight of 337.42 g/mol, XLogP of 0.21, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(3-hydroxy-2-nitrosopropyl)sulfanyl-2-[(3-hydroxy-2-nitrosopropyl)sulfanylmethyl]butanenitrile is sourced from PubChem (CID 170087315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).