3-[(3-methoxy-2-nitrosobutyl)sulfanylmethyl]quinoline

C15H18N2O2S — CID 91138000

IUPAC3-[(3-methoxy-2-nitrosobutyl)sulfanylmethyl]quinoline
SMILESCOC(C)C(CSCc1cnc2ccccc2c1)N=O
InChIInChI=1S/C15H18N2O2S/c1-11(19-2)15(17-18)10-20-9-12-7-13-5-3-4-6-14(13)16-8-12/h3-8,11,15H,9-10H2,1-2H3
InChIKeyVQHXQGQXMOGWMS-UHFFFAOYSA-N
MW290.39 g/mol
LogP3.64
Rot. Bonds7

About 3-[(3-methoxy-2-nitrosobutyl)sulfanylmethyl]quinoline

3-[(3-methoxy-2-nitrosobutyl)sulfanylmethyl]quinoline (PubChem CID 91138000) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 3-[(3-methoxy-2-nitrosobutyl)sulfanylmethyl]quinoline.

Molecular Properties

Compound Name3-[(3-methoxy-2-nitrosobutyl)sulfanylmethyl]quinoline
PubChem CID91138000
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name3-[(3-methoxy-2-nitrosobutyl)sulfanylmethyl]quinoline
SMILESCOC(C)C(CSCc1cnc2ccccc2c1)N=O
InChIInChI=1S/C15H18N2O2S/c1-11(19-2)15(17-18)10-20-9-12-7-13-5-3-4-6-14(13)16-8-12/h3-8,11,15H,9-10H2,1-2H3
InChIKeyVQHXQGQXMOGWMS-UHFFFAOYSA-N
XLogP3.64
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxy-2-nitrosobutyl)sulfanylmethyl]quinoline?
The IUPAC name of 3-[(3-methoxy-2-nitrosobutyl)sulfanylmethyl]quinoline (CID 91138000) is 3-[(3-methoxy-2-nitrosobutyl)sulfanylmethyl]quinoline.
What is the SMILES notation for 3-[(3-methoxy-2-nitrosobutyl)sulfanylmethyl]quinoline?
The canonical SMILES for 3-[(3-methoxy-2-nitrosobutyl)sulfanylmethyl]quinoline is COC(C)C(CSCc1cnc2ccccc2c1)N=O.
What is the InChIKey of 3-[(3-methoxy-2-nitrosobutyl)sulfanylmethyl]quinoline?
The InChIKey is VQHXQGQXMOGWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-11(19-2)15(17-18)10-20-9-12-7-13-5-3-4-6-14(13)16-8-12/h3-8,11,15H,9-10H2,1-2H3.
What are the key properties of 3-[(3-methoxy-2-nitrosobutyl)sulfanylmethyl]quinoline?
3-[(3-methoxy-2-nitrosobutyl)sulfanylmethyl]quinoline has a molecular weight of 290.39 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxy-2-nitrosobutyl)sulfanylmethyl]quinoline is sourced from PubChem (CID 91138000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).