[3-(disulfanylmethyl)-2-methylpent-4-en-2-yl] nitrite

C7H13NO2S2 — CID 91230790

IUPAC[3-(disulfanylmethyl)-2-methylpent-4-en-2-yl] nitrite
SMILESC=CC(CSS)C(C)(C)ON=O
InChIInChI=1S/C7H13NO2S2/c1-4-6(5-12-11)7(2,3)10-8-9/h4,6,11H,1,5H2,2-3H3
InChIKeyLHRHRHOEDMMCRM-UHFFFAOYSA-N
MW207.32 g/mol
LogP2.84
Rot. Bonds6

About [3-(disulfanylmethyl)-2-methylpent-4-en-2-yl] nitrite

[3-(disulfanylmethyl)-2-methylpent-4-en-2-yl] nitrite (PubChem CID 91230790) has the molecular formula C7H13NO2S2 and a molecular weight of 207.32 g/mol. Its IUPAC name is [3-(disulfanylmethyl)-2-methylpent-4-en-2-yl] nitrite.

Molecular Properties

Compound Name[3-(disulfanylmethyl)-2-methylpent-4-en-2-yl] nitrite
PubChem CID91230790
Molecular FormulaC7H13NO2S2
Molecular Weight207.32 g/mol
Exact Mass207.04
IUPAC Name[3-(disulfanylmethyl)-2-methylpent-4-en-2-yl] nitrite
SMILESC=CC(CSS)C(C)(C)ON=O
InChIInChI=1S/C7H13NO2S2/c1-4-6(5-12-11)7(2,3)10-8-9/h4,6,11H,1,5H2,2-3H3
InChIKeyLHRHRHOEDMMCRM-UHFFFAOYSA-N
XLogP2.84
TPSA38.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(disulfanylmethyl)-2-methylpent-4-en-2-yl] nitrite?
The IUPAC name of [3-(disulfanylmethyl)-2-methylpent-4-en-2-yl] nitrite (CID 91230790) is [3-(disulfanylmethyl)-2-methylpent-4-en-2-yl] nitrite.
What is the SMILES notation for [3-(disulfanylmethyl)-2-methylpent-4-en-2-yl] nitrite?
The canonical SMILES for [3-(disulfanylmethyl)-2-methylpent-4-en-2-yl] nitrite is C=CC(CSS)C(C)(C)ON=O.
What is the InChIKey of [3-(disulfanylmethyl)-2-methylpent-4-en-2-yl] nitrite?
The InChIKey is LHRHRHOEDMMCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S2/c1-4-6(5-12-11)7(2,3)10-8-9/h4,6,11H,1,5H2,2-3H3.
What are the key properties of [3-(disulfanylmethyl)-2-methylpent-4-en-2-yl] nitrite?
[3-(disulfanylmethyl)-2-methylpent-4-en-2-yl] nitrite has a molecular weight of 207.32 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(disulfanylmethyl)-2-methylpent-4-en-2-yl] nitrite is sourced from PubChem (CID 91230790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).