(12E,14Z)-12,13-dichloro-15-(4-methylphenyl)sulfanyl-14-nitro-1,4,8,11-tetrathiacyclopentadeca-12,14-diene

C18H21Cl2NO2S5 — CID 177444524

IUPAC(12E,14Z)-12,13-dichloro-15-(4-methylphenyl)sulfanyl-14-nitro-1,4,8,11-tetrathiacyclopentadeca-12,14-diene
SMILESCc1ccc(S/C2=C([N+](=O)[O-])/C(Cl)=C(\Cl)SCCSCCCSCCS2)cc1
InChIInChI=1S/C18H21Cl2NO2S5/c1-13-3-5-14(6-4-13)28-18-16(21(22)23)15(19)17(20)26-11-9-24-7-2-8-25-10-12-27-18/h3-6H,2,7-12H2,1H3/b17-15-,18-16-
InChIKeyVWIRXYQKQLUZCF-IQRFGFHNSA-N
MW514.61 g/mol
LogP7.52
Rot. Bonds3

About (12E,14Z)-12,13-dichloro-15-(4-methylphenyl)sulfanyl-14-nitro-1,4,8,11-tetrathiacyclopentadeca-12,14-diene

(12E,14Z)-12,13-dichloro-15-(4-methylphenyl)sulfanyl-14-nitro-1,4,8,11-tetrathiacyclopentadeca-12,14-diene (PubChem CID 177444524) has the molecular formula C18H21Cl2NO2S5 and a molecular weight of 514.61 g/mol. Its IUPAC name is (12E,14Z)-12,13-dichloro-15-(4-methylphenyl)sulfanyl-14-nitro-1,4,8,11-tetrathiacyclopentadeca-12,14-diene.

Molecular Properties

Compound Name(12E,14Z)-12,13-dichloro-15-(4-methylphenyl)sulfanyl-14-nitro-1,4,8,11-tetrathiacyclopentadeca-12,14-diene
PubChem CID177444524
Molecular FormulaC18H21Cl2NO2S5
Molecular Weight514.61 g/mol
Exact Mass512.96
IUPAC Name(12E,14Z)-12,13-dichloro-15-(4-methylphenyl)sulfanyl-14-nitro-1,4,8,11-tetrathiacyclopentadeca-12,14-diene
SMILESCc1ccc(S/C2=C([N+](=O)[O-])/C(Cl)=C(\Cl)SCCSCCCSCCS2)cc1
InChIInChI=1S/C18H21Cl2NO2S5/c1-13-3-5-14(6-4-13)28-18-16(21(22)23)15(19)17(20)26-11-9-24-7-2-8-25-10-12-27-18/h3-6H,2,7-12H2,1H3/b17-15-,18-16-
InChIKeyVWIRXYQKQLUZCF-IQRFGFHNSA-N
XLogP7.52
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.61
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (12E,14Z)-12,13-dichloro-15-(4-methylphenyl)sulfanyl-14-nitro-1,4,8,11-tetrathiacyclopentadeca-12,14-diene?
The IUPAC name of (12E,14Z)-12,13-dichloro-15-(4-methylphenyl)sulfanyl-14-nitro-1,4,8,11-tetrathiacyclopentadeca-12,14-diene (CID 177444524) is (12E,14Z)-12,13-dichloro-15-(4-methylphenyl)sulfanyl-14-nitro-1,4,8,11-tetrathiacyclopentadeca-12,14-diene.
What is the SMILES notation for (12E,14Z)-12,13-dichloro-15-(4-methylphenyl)sulfanyl-14-nitro-1,4,8,11-tetrathiacyclopentadeca-12,14-diene?
The canonical SMILES for (12E,14Z)-12,13-dichloro-15-(4-methylphenyl)sulfanyl-14-nitro-1,4,8,11-tetrathiacyclopentadeca-12,14-diene is Cc1ccc(S/C2=C([N+](=O)[O-])/C(Cl)=C(\Cl)SCCSCCCSCCS2)cc1.
What is the InChIKey of (12E,14Z)-12,13-dichloro-15-(4-methylphenyl)sulfanyl-14-nitro-1,4,8,11-tetrathiacyclopentadeca-12,14-diene?
The InChIKey is VWIRXYQKQLUZCF-IQRFGFHNSA-N. The full InChI is InChI=1S/C18H21Cl2NO2S5/c1-13-3-5-14(6-4-13)28-18-16(21(22)23)15(19)17(20)26-11-9-24-7-2-8-25-10-12-27-18/h3-6H,2,7-12H2,1H3/b17-15-,18-16-.
What are the key properties of (12E,14Z)-12,13-dichloro-15-(4-methylphenyl)sulfanyl-14-nitro-1,4,8,11-tetrathiacyclopentadeca-12,14-diene?
(12E,14Z)-12,13-dichloro-15-(4-methylphenyl)sulfanyl-14-nitro-1,4,8,11-tetrathiacyclopentadeca-12,14-diene has a molecular weight of 514.61 g/mol, XLogP of 7.52, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (12E,14Z)-12,13-dichloro-15-(4-methylphenyl)sulfanyl-14-nitro-1,4,8,11-tetrathiacyclopentadeca-12,14-diene is sourced from PubChem (CID 177444524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).