1-(pyridin-2-yldisulfanyl)butyl carbonochloridate

C10H12ClNO2S2 — CID 87479976

IUPAC1-(pyridin-2-yldisulfanyl)butyl carbonochloridate
SMILESCCCC(OC(=O)Cl)SSc1ccccn1
InChIInChI=1S/C10H12ClNO2S2/c1-2-5-9(14-10(11)13)16-15-8-6-3-4-7-12-8/h3-4,6-7,9H,2,5H2,1H3
InChIKeyFHJHCMNCNOUOIY-UHFFFAOYSA-N
MW277.80 g/mol
LogP4.32
Rot. Bonds6

About 1-(pyridin-2-yldisulfanyl)butyl carbonochloridate

1-(pyridin-2-yldisulfanyl)butyl carbonochloridate (PubChem CID 87479976) has the molecular formula C10H12ClNO2S2 and a molecular weight of 277.80 g/mol. Its IUPAC name is 1-(pyridin-2-yldisulfanyl)butyl carbonochloridate.

Molecular Properties

Compound Name1-(pyridin-2-yldisulfanyl)butyl carbonochloridate
PubChem CID87479976
Molecular FormulaC10H12ClNO2S2
Molecular Weight277.80 g/mol
Exact Mass277.00
IUPAC Name1-(pyridin-2-yldisulfanyl)butyl carbonochloridate
SMILESCCCC(OC(=O)Cl)SSc1ccccn1
InChIInChI=1S/C10H12ClNO2S2/c1-2-5-9(14-10(11)13)16-15-8-6-3-4-7-12-8/h3-4,6-7,9H,2,5H2,1H3
InChIKeyFHJHCMNCNOUOIY-UHFFFAOYSA-N
XLogP4.32
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.80
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-2-yldisulfanyl)butyl carbonochloridate?
The IUPAC name of 1-(pyridin-2-yldisulfanyl)butyl carbonochloridate (CID 87479976) is 1-(pyridin-2-yldisulfanyl)butyl carbonochloridate.
What is the SMILES notation for 1-(pyridin-2-yldisulfanyl)butyl carbonochloridate?
The canonical SMILES for 1-(pyridin-2-yldisulfanyl)butyl carbonochloridate is CCCC(OC(=O)Cl)SSc1ccccn1.
What is the InChIKey of 1-(pyridin-2-yldisulfanyl)butyl carbonochloridate?
The InChIKey is FHJHCMNCNOUOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO2S2/c1-2-5-9(14-10(11)13)16-15-8-6-3-4-7-12-8/h3-4,6-7,9H,2,5H2,1H3.
What are the key properties of 1-(pyridin-2-yldisulfanyl)butyl carbonochloridate?
1-(pyridin-2-yldisulfanyl)butyl carbonochloridate has a molecular weight of 277.80 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-2-yldisulfanyl)butyl carbonochloridate is sourced from PubChem (CID 87479976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).