3-[(3-hydroxy-2-nitrosopropyl)disulfanyl]propane-1,2-diol

C6H13NO4S2 — CID 170087324

IUPAC3-[(3-hydroxy-2-nitrosopropyl)disulfanyl]propane-1,2-diol
SMILESO=NC(CO)CSSCC(O)CO
InChIInChI=1S/C6H13NO4S2/c8-1-5(7-11)3-12-13-4-6(10)2-9/h5-6,8-10H,1-4H2
InChIKeyFKVBHBXVPNSEBG-UHFFFAOYSA-N
MW227.31 g/mol
LogP-0.15
Rot. Bonds8

About 3-[(3-hydroxy-2-nitrosopropyl)disulfanyl]propane-1,2-diol

3-[(3-hydroxy-2-nitrosopropyl)disulfanyl]propane-1,2-diol (PubChem CID 170087324) has the molecular formula C6H13NO4S2 and a molecular weight of 227.31 g/mol. Its IUPAC name is 3-[(3-hydroxy-2-nitrosopropyl)disulfanyl]propane-1,2-diol.

Molecular Properties

Compound Name3-[(3-hydroxy-2-nitrosopropyl)disulfanyl]propane-1,2-diol
PubChem CID170087324
Molecular FormulaC6H13NO4S2
Molecular Weight227.31 g/mol
Exact Mass227.03
IUPAC Name3-[(3-hydroxy-2-nitrosopropyl)disulfanyl]propane-1,2-diol
SMILESO=NC(CO)CSSCC(O)CO
InChIInChI=1S/C6H13NO4S2/c8-1-5(7-11)3-12-13-4-6(10)2-9/h5-6,8-10H,1-4H2
InChIKeyFKVBHBXVPNSEBG-UHFFFAOYSA-N
XLogP-0.15
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-4-(3-hydroxy-2-nitrosopropyl)sulfanyl-2-[(3-hydroxy-2-nitrosopropyl)sulfanylmethyl]butanenitrile
CID 170087315
2-(2,3-dihydroxypropylsulfanyl)acetaldehyde
CID 79670876
3-(2-chloroprop-2-enylsulfanyl)propane-1,2-diol
CID 79683095
2-nitrosohexan-1-ol
CID 131969945
methanethiol;propane-1,2,3-triol
CID 19920877
3-[(2R)-2-hydroxypropyl]sulfanylpropane-1,2-diol
CID 106933414
propane-1,2,3-triol;tetrahydrochloride
CID 163704230
CID 160843248
CID 160843248
gold;propane-1,2,3-triol
CID 87239797
(propane-1,2,3-triol);pentahydrochloride
CID 173419242
2-(2,3-dihydroxypropylsulfanyl)-2-fluoroacetic acid
CID 79683120
1-(azepan-1-yl)-2-(2,3-dihydroxypropylsulfanyl)ethanone
CID 79682454

Frequently Asked Questions

What is the IUPAC name of 3-[(3-hydroxy-2-nitrosopropyl)disulfanyl]propane-1,2-diol?
The IUPAC name of 3-[(3-hydroxy-2-nitrosopropyl)disulfanyl]propane-1,2-diol (CID 170087324) is 3-[(3-hydroxy-2-nitrosopropyl)disulfanyl]propane-1,2-diol.
What is the SMILES notation for 3-[(3-hydroxy-2-nitrosopropyl)disulfanyl]propane-1,2-diol?
The canonical SMILES for 3-[(3-hydroxy-2-nitrosopropyl)disulfanyl]propane-1,2-diol is O=NC(CO)CSSCC(O)CO.
What is the InChIKey of 3-[(3-hydroxy-2-nitrosopropyl)disulfanyl]propane-1,2-diol?
The InChIKey is FKVBHBXVPNSEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO4S2/c8-1-5(7-11)3-12-13-4-6(10)2-9/h5-6,8-10H,1-4H2.
What are the key properties of 3-[(3-hydroxy-2-nitrosopropyl)disulfanyl]propane-1,2-diol?
3-[(3-hydroxy-2-nitrosopropyl)disulfanyl]propane-1,2-diol has a molecular weight of 227.31 g/mol, XLogP of -0.15, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-hydroxy-2-nitrosopropyl)disulfanyl]propane-1,2-diol is sourced from PubChem (CID 170087324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).