[(E)-5-methyl-3-nitro-1-phenylsulfanylhept-3-enyl] carbonochloridate

C15H18ClNO4S — CID 129163756

IUPAC[(E)-5-methyl-3-nitro-1-phenylsulfanylhept-3-enyl] carbonochloridate
SMILESCCC(C)/C=C(\CC(OC(=O)Cl)Sc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C15H18ClNO4S/c1-3-11(2)9-12(17(19)20)10-14(21-15(16)18)22-13-7-5-4-6-8-13/h4-9,11,14H,3,10H2,1-2H3/b12-9+
InChIKeyMBKXFLQWBNYUBA-FMIVXFBMSA-N
MW343.83 g/mol
LogP5.08
Rot. Bonds8

About [(E)-5-methyl-3-nitro-1-phenylsulfanylhept-3-enyl] carbonochloridate

[(E)-5-methyl-3-nitro-1-phenylsulfanylhept-3-enyl] carbonochloridate (PubChem CID 129163756) has the molecular formula C15H18ClNO4S and a molecular weight of 343.83 g/mol. Its IUPAC name is [(E)-5-methyl-3-nitro-1-phenylsulfanylhept-3-enyl] carbonochloridate.

Molecular Properties

Compound Name[(E)-5-methyl-3-nitro-1-phenylsulfanylhept-3-enyl] carbonochloridate
PubChem CID129163756
Molecular FormulaC15H18ClNO4S
Molecular Weight343.83 g/mol
Exact Mass343.06
IUPAC Name[(E)-5-methyl-3-nitro-1-phenylsulfanylhept-3-enyl] carbonochloridate
SMILESCCC(C)/C=C(\CC(OC(=O)Cl)Sc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C15H18ClNO4S/c1-3-11(2)9-12(17(19)20)10-14(21-15(16)18)22-13-7-5-4-6-8-13/h4-9,11,14H,3,10H2,1-2H3/b12-9+
InChIKeyMBKXFLQWBNYUBA-FMIVXFBMSA-N
XLogP5.08
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.83
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

2,6-dimethyl-4-nitrooct-4-ene
CID 76948867
[(3R,4S)-4-nitrohexan-3-yl]sulfanylbenzene
CID 132966578
4-methylhex-2-en-2-ylbenzene
CID 76543432
5-phenylsulfanylhexan-3-one
CID 11275800
(2R)-2-phenylsulfanylbutanoic acid
CID 10058517
methyl 2-oxo-4-phenylsulfanylpentanoate
CID 10889971
(3-methyl-1-nitrobutan-2-yl)sulfanylbenzene
CID 25208004
ethyl 2-methoxy-2-phenylsulfanylacetate
CID 15710955
methyl 3-phenylsulfanylbutanoate
CID 10750953
benzyl 3-carbonochloridoyloxybutanoate
CID 141482174
[(2S)-butan-2-yl]sulfanylbenzene
CID 12812299
(2S)-2-phenyl-2-phenylsulfanylacetate
CID 7345805

Frequently Asked Questions

What is the IUPAC name of [(E)-5-methyl-3-nitro-1-phenylsulfanylhept-3-enyl] carbonochloridate?
The IUPAC name of [(E)-5-methyl-3-nitro-1-phenylsulfanylhept-3-enyl] carbonochloridate (CID 129163756) is [(E)-5-methyl-3-nitro-1-phenylsulfanylhept-3-enyl] carbonochloridate.
What is the SMILES notation for [(E)-5-methyl-3-nitro-1-phenylsulfanylhept-3-enyl] carbonochloridate?
The canonical SMILES for [(E)-5-methyl-3-nitro-1-phenylsulfanylhept-3-enyl] carbonochloridate is CCC(C)/C=C(\CC(OC(=O)Cl)Sc1ccccc1)[N+](=O)[O-].
What is the InChIKey of [(E)-5-methyl-3-nitro-1-phenylsulfanylhept-3-enyl] carbonochloridate?
The InChIKey is MBKXFLQWBNYUBA-FMIVXFBMSA-N. The full InChI is InChI=1S/C15H18ClNO4S/c1-3-11(2)9-12(17(19)20)10-14(21-15(16)18)22-13-7-5-4-6-8-13/h4-9,11,14H,3,10H2,1-2H3/b12-9+.
What are the key properties of [(E)-5-methyl-3-nitro-1-phenylsulfanylhept-3-enyl] carbonochloridate?
[(E)-5-methyl-3-nitro-1-phenylsulfanylhept-3-enyl] carbonochloridate has a molecular weight of 343.83 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-methyl-3-nitro-1-phenylsulfanylhept-3-enyl] carbonochloridate is sourced from PubChem (CID 129163756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).