2-(3,4-dihydropyridin-2-yldisulfanyl)ethyl carbonochloridate

C8H10ClNO2S2 — CID 118248336

IUPAC2-(3,4-dihydropyridin-2-yldisulfanyl)ethyl carbonochloridate
SMILESO=C(Cl)OCCSSC1=NC=CCC1
InChIInChI=1S/C8H10ClNO2S2/c9-8(11)12-5-6-13-14-7-3-1-2-4-10-7/h2,4H,1,3,5-6H2
InChIKeyBGSNXHKEUMSNEU-UHFFFAOYSA-N
MW251.76 g/mol
LogP3.45
Rot. Bonds4

About 2-(3,4-dihydropyridin-2-yldisulfanyl)ethyl carbonochloridate

2-(3,4-dihydropyridin-2-yldisulfanyl)ethyl carbonochloridate (PubChem CID 118248336) has the molecular formula C8H10ClNO2S2 and a molecular weight of 251.76 g/mol. Its IUPAC name is 2-(3,4-dihydropyridin-2-yldisulfanyl)ethyl carbonochloridate.

Molecular Properties

Compound Name2-(3,4-dihydropyridin-2-yldisulfanyl)ethyl carbonochloridate
PubChem CID118248336
Molecular FormulaC8H10ClNO2S2
Molecular Weight251.76 g/mol
Exact Mass250.98
IUPAC Name2-(3,4-dihydropyridin-2-yldisulfanyl)ethyl carbonochloridate
SMILESO=C(Cl)OCCSSC1=NC=CCC1
InChIInChI=1S/C8H10ClNO2S2/c9-8(11)12-5-6-13-14-7-3-1-2-4-10-7/h2,4H,1,3,5-6H2
InChIKeyBGSNXHKEUMSNEU-UHFFFAOYSA-N
XLogP3.45
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydropyridin-2-yldisulfanyl)ethyl carbonochloridate?
The IUPAC name of 2-(3,4-dihydropyridin-2-yldisulfanyl)ethyl carbonochloridate (CID 118248336) is 2-(3,4-dihydropyridin-2-yldisulfanyl)ethyl carbonochloridate.
What is the SMILES notation for 2-(3,4-dihydropyridin-2-yldisulfanyl)ethyl carbonochloridate?
The canonical SMILES for 2-(3,4-dihydropyridin-2-yldisulfanyl)ethyl carbonochloridate is O=C(Cl)OCCSSC1=NC=CCC1.
What is the InChIKey of 2-(3,4-dihydropyridin-2-yldisulfanyl)ethyl carbonochloridate?
The InChIKey is BGSNXHKEUMSNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNO2S2/c9-8(11)12-5-6-13-14-7-3-1-2-4-10-7/h2,4H,1,3,5-6H2.
What are the key properties of 2-(3,4-dihydropyridin-2-yldisulfanyl)ethyl carbonochloridate?
2-(3,4-dihydropyridin-2-yldisulfanyl)ethyl carbonochloridate has a molecular weight of 251.76 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydropyridin-2-yldisulfanyl)ethyl carbonochloridate is sourced from PubChem (CID 118248336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).