(E)-1-nitro-1-pentylsulfinylhept-1-ene

C12H23NO3S — CID 87675572

IUPAC(E)-1-nitro-1-pentylsulfinylhept-1-ene
SMILESCCCCC/C=C(\[N+](=O)[O-])S(=O)CCCCC
InChIInChI=1S/C12H23NO3S/c1-3-5-7-8-10-12(13(14)15)17(16)11-9-6-4-2/h10H,3-9,11H2,1-2H3/b12-10+
InChIKeyZNRAGPASNRVGQU-ZRDIBKRKSA-N
MW261.39 g/mol
LogP3.62
Rot. Bonds10

About (E)-1-nitro-1-pentylsulfinylhept-1-ene

(E)-1-nitro-1-pentylsulfinylhept-1-ene (PubChem CID 87675572) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is (E)-1-nitro-1-pentylsulfinylhept-1-ene.

Molecular Properties

Compound Name(E)-1-nitro-1-pentylsulfinylhept-1-ene
PubChem CID87675572
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Name(E)-1-nitro-1-pentylsulfinylhept-1-ene
SMILESCCCCC/C=C(\[N+](=O)[O-])S(=O)CCCCC
InChIInChI=1S/C12H23NO3S/c1-3-5-7-8-10-12(13(14)15)17(16)11-9-6-4-2/h10H,3-9,11H2,1-2H3/b12-10+
InChIKeyZNRAGPASNRVGQU-ZRDIBKRKSA-N
XLogP3.62
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-pentylsulfinyltridec-7-en-6-one
CID 173094278
(Z)-1-chloro-1-nitrohept-1-ene
CID 134986529
6-nitroundec-5-ene
CID 543366
2-(12-nitrooctadeca-9,12-dienylsulfinyl)acetic acid
CID 75952237
(Z)-10-nitroicos-9-enal
CID 89267084
(E)-8-nitrooctadec-8-enoic acid
CID 132533017
(E)-10-nitrooctadec-9-enoate
CID 170987938
10-nitrohexadec-9-enoic acid
CID 74955183
8-nitropentadec-8-enoic acid
CID 123226831
sodium;hydrogen sulfite;oct-1-ene-1,1-diamine
CID 86751100
(Z)-octadec-9-ene-1-sulfinic acid
CID 162512733
3-nitrododeca-3,6-dienoic acid
CID 123592248

Frequently Asked Questions

What is the IUPAC name of (E)-1-nitro-1-pentylsulfinylhept-1-ene?
The IUPAC name of (E)-1-nitro-1-pentylsulfinylhept-1-ene (CID 87675572) is (E)-1-nitro-1-pentylsulfinylhept-1-ene.
What is the SMILES notation for (E)-1-nitro-1-pentylsulfinylhept-1-ene?
The canonical SMILES for (E)-1-nitro-1-pentylsulfinylhept-1-ene is CCCCC/C=C(\[N+](=O)[O-])S(=O)CCCCC.
What is the InChIKey of (E)-1-nitro-1-pentylsulfinylhept-1-ene?
The InChIKey is ZNRAGPASNRVGQU-ZRDIBKRKSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-3-5-7-8-10-12(13(14)15)17(16)11-9-6-4-2/h10H,3-9,11H2,1-2H3/b12-10+.
What are the key properties of (E)-1-nitro-1-pentylsulfinylhept-1-ene?
(E)-1-nitro-1-pentylsulfinylhept-1-ene has a molecular weight of 261.39 g/mol, XLogP of 3.62, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-nitro-1-pentylsulfinylhept-1-ene is sourced from PubChem (CID 87675572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).