[2-methyl-3-(sulfanylmethyl)pent-4-en-2-yl] nitrite

C7H13NO2S — CID 90920679

IUPAC[2-methyl-3-(sulfanylmethyl)pent-4-en-2-yl] nitrite
SMILESC=CC(CS)C(C)(C)ON=O
InChIInChI=1S/C7H13NO2S/c1-4-6(5-11)7(2,3)10-8-9/h4,6,11H,1,5H2,2-3H3
InChIKeyNQQRIJBOSIZDCG-UHFFFAOYSA-N
MW175.25 g/mol
LogP2.19
Rot. Bonds5

About [2-methyl-3-(sulfanylmethyl)pent-4-en-2-yl] nitrite

[2-methyl-3-(sulfanylmethyl)pent-4-en-2-yl] nitrite (PubChem CID 90920679) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is [2-methyl-3-(sulfanylmethyl)pent-4-en-2-yl] nitrite.

Molecular Properties

Compound Name[2-methyl-3-(sulfanylmethyl)pent-4-en-2-yl] nitrite
PubChem CID90920679
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC Name[2-methyl-3-(sulfanylmethyl)pent-4-en-2-yl] nitrite
SMILESC=CC(CS)C(C)(C)ON=O
InChIInChI=1S/C7H13NO2S/c1-4-6(5-11)7(2,3)10-8-9/h4,6,11H,1,5H2,2-3H3
InChIKeyNQQRIJBOSIZDCG-UHFFFAOYSA-N
XLogP2.19
TPSA38.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 [2-methyl-3-(sulfanylmethyl)pent-4-en-2-yl] nitrite?
The IUPAC name of [2-methyl-3-(sulfanylmethyl)pent-4-en-2-yl] nitrite (CID 90920679) is [2-methyl-3-(sulfanylmethyl)pent-4-en-2-yl] nitrite.
What is the SMILES notation for [2-methyl-3-(sulfanylmethyl)pent-4-en-2-yl] nitrite?
The canonical SMILES for [2-methyl-3-(sulfanylmethyl)pent-4-en-2-yl] nitrite is C=CC(CS)C(C)(C)ON=O.
What is the InChIKey of [2-methyl-3-(sulfanylmethyl)pent-4-en-2-yl] nitrite?
The InChIKey is NQQRIJBOSIZDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S/c1-4-6(5-11)7(2,3)10-8-9/h4,6,11H,1,5H2,2-3H3.
What are the key properties of [2-methyl-3-(sulfanylmethyl)pent-4-en-2-yl] nitrite?
[2-methyl-3-(sulfanylmethyl)pent-4-en-2-yl] nitrite has a molecular weight of 175.25 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-(sulfanylmethyl)pent-4-en-2-yl] nitrite is sourced from PubChem (CID 90920679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).