2-[(5-chloro-4-oxopentyl)disulfanyl]ethyl nitrate

C7H12ClNO4S2 — CID 58608028

IUPAC2-[(5-chloro-4-oxopentyl)disulfanyl]ethyl nitrate
SMILESO=C(CCl)CCCSSCCO[N+](=O)[O-]
InChIInChI=1S/C7H12ClNO4S2/c8-6-7(10)2-1-4-14-15-5-3-13-9(11)12/h1-6H2
InChIKeyGCFVNDDGXSFIKZ-UHFFFAOYSA-N
MW273.76 g/mol
LogP2.16
Rot. Bonds10

About 2-[(5-chloro-4-oxopentyl)disulfanyl]ethyl nitrate

2-[(5-chloro-4-oxopentyl)disulfanyl]ethyl nitrate (PubChem CID 58608028) has the molecular formula C7H12ClNO4S2 and a molecular weight of 273.76 g/mol. Its IUPAC name is 2-[(5-chloro-4-oxopentyl)disulfanyl]ethyl nitrate.

Molecular Properties

Compound Name2-[(5-chloro-4-oxopentyl)disulfanyl]ethyl nitrate
PubChem CID58608028
Molecular FormulaC7H12ClNO4S2
Molecular Weight273.76 g/mol
Exact Mass272.99
IUPAC Name2-[(5-chloro-4-oxopentyl)disulfanyl]ethyl nitrate
SMILESO=C(CCl)CCCSSCCO[N+](=O)[O-]
InChIInChI=1S/C7H12ClNO4S2/c8-6-7(10)2-1-4-14-15-5-3-13-9(11)12/h1-6H2
InChIKeyGCFVNDDGXSFIKZ-UHFFFAOYSA-N
XLogP2.16
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(5-chloro-4-oxopentyl)disulfanyl]ethyl nitrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-4-oxopentyl)disulfanyl]ethyl nitrate?
The IUPAC name of 2-[(5-chloro-4-oxopentyl)disulfanyl]ethyl nitrate (CID 58608028) is 2-[(5-chloro-4-oxopentyl)disulfanyl]ethyl nitrate.
What is the SMILES notation for 2-[(5-chloro-4-oxopentyl)disulfanyl]ethyl nitrate?
The canonical SMILES for 2-[(5-chloro-4-oxopentyl)disulfanyl]ethyl nitrate is O=C(CCl)CCCSSCCO[N+](=O)[O-].
What is the InChIKey of 2-[(5-chloro-4-oxopentyl)disulfanyl]ethyl nitrate?
The InChIKey is GCFVNDDGXSFIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClNO4S2/c8-6-7(10)2-1-4-14-15-5-3-13-9(11)12/h1-6H2.
What are the key properties of 2-[(5-chloro-4-oxopentyl)disulfanyl]ethyl nitrate?
2-[(5-chloro-4-oxopentyl)disulfanyl]ethyl nitrate has a molecular weight of 273.76 g/mol, XLogP of 2.16, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-4-oxopentyl)disulfanyl]ethyl nitrate is sourced from PubChem (CID 58608028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).