3,3-dichloro-14-nitro-2,11-dioxa-5,8-dithiabicyclo[10.4.0]hexadeca-1(12),13,15-triene

C12H13Cl2NO4S2 — CID 142770459

IUPAC3,3-dichloro-14-nitro-2,11-dioxa-5,8-dithiabicyclo[10.4.0]hexadeca-1(12),13,15-triene
SMILESO=[N+]([O-])c1ccc2c(c1)OCCSCCSCC(Cl)(Cl)O2
InChIInChI=1S/C12H13Cl2NO4S2/c13-12(14)8-21-6-5-20-4-3-18-11-7-9(15(16)17)1-2-10(11)19-12/h1-2,7H,3-6,8H2
InChIKeyXTPFLKQDKIFYHE-UHFFFAOYSA-N
MW370.28 g/mol
LogP3.96
Rot. Bonds1

About 3,3-dichloro-14-nitro-2,11-dioxa-5,8-dithiabicyclo[10.4.0]hexadeca-1(12),13,15-triene

3,3-dichloro-14-nitro-2,11-dioxa-5,8-dithiabicyclo[10.4.0]hexadeca-1(12),13,15-triene (PubChem CID 142770459) has the molecular formula C12H13Cl2NO4S2 and a molecular weight of 370.28 g/mol. Its IUPAC name is 3,3-dichloro-14-nitro-2,11-dioxa-5,8-dithiabicyclo[10.4.0]hexadeca-1(12),13,15-triene.

Molecular Properties

Compound Name3,3-dichloro-14-nitro-2,11-dioxa-5,8-dithiabicyclo[10.4.0]hexadeca-1(12),13,15-triene
PubChem CID142770459
Molecular FormulaC12H13Cl2NO4S2
Molecular Weight370.28 g/mol
Exact Mass368.97
IUPAC Name3,3-dichloro-14-nitro-2,11-dioxa-5,8-dithiabicyclo[10.4.0]hexadeca-1(12),13,15-triene
SMILESO=[N+]([O-])c1ccc2c(c1)OCCSCCSCC(Cl)(Cl)O2
InChIInChI=1S/C12H13Cl2NO4S2/c13-12(14)8-21-6-5-20-4-3-18-11-7-9(15(16)17)1-2-10(11)19-12/h1-2,7H,3-6,8H2
InChIKeyXTPFLKQDKIFYHE-UHFFFAOYSA-N
XLogP3.96
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.28
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

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CID 14294030
10-nitro-2,3,4,5,6,7-hexahydro-1,8-benzodioxecine
CID 15048232
11,24-dinitro-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene;11,25-dinitro-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene;2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene
CID 161384789
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CID 10883987
8,29-difluoro-18-nitro-2,5,15,22-tetraoxa-12,25-diazatetracyclo[24.4.0.06,11.016,21]triaconta-1(26),6(11),7,9,16(21),17,19,27,29-nonaene-13,24-dione
CID 10098006
(NE)-N-(6-nitro-2,3-dihydrochromen-4-ylidene)hydroxylamine
CID 88795265
2,2,4,4-tetramethyl-6-nitro-3H-chromene
CID 71376201
6-[(2-chloro-4-nitrophenoxy)methyl]-2,3-dihydro-1,4-benzodioxine
CID 60588817
7,8,29,30-tetrafluoro-18-nitro-2,5,15,22-tetraoxa-12,25-diazatetracyclo[24.4.0.06,11.016,21]triaconta-1(26),6(11),7,9,16(21),17,19,27,29-nonaene-13,24-dione
CID 10437573
2-(2-methyl-5-nitro-1,3-benzodioxol-2-yl)ethanol
CID 86089329

Frequently Asked Questions

What is the IUPAC name of 3,3-dichloro-14-nitro-2,11-dioxa-5,8-dithiabicyclo[10.4.0]hexadeca-1(12),13,15-triene?
The IUPAC name of 3,3-dichloro-14-nitro-2,11-dioxa-5,8-dithiabicyclo[10.4.0]hexadeca-1(12),13,15-triene (CID 142770459) is 3,3-dichloro-14-nitro-2,11-dioxa-5,8-dithiabicyclo[10.4.0]hexadeca-1(12),13,15-triene.
What is the SMILES notation for 3,3-dichloro-14-nitro-2,11-dioxa-5,8-dithiabicyclo[10.4.0]hexadeca-1(12),13,15-triene?
The canonical SMILES for 3,3-dichloro-14-nitro-2,11-dioxa-5,8-dithiabicyclo[10.4.0]hexadeca-1(12),13,15-triene is O=[N+]([O-])c1ccc2c(c1)OCCSCCSCC(Cl)(Cl)O2.
What is the InChIKey of 3,3-dichloro-14-nitro-2,11-dioxa-5,8-dithiabicyclo[10.4.0]hexadeca-1(12),13,15-triene?
The InChIKey is XTPFLKQDKIFYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO4S2/c13-12(14)8-21-6-5-20-4-3-18-11-7-9(15(16)17)1-2-10(11)19-12/h1-2,7H,3-6,8H2.
What are the key properties of 3,3-dichloro-14-nitro-2,11-dioxa-5,8-dithiabicyclo[10.4.0]hexadeca-1(12),13,15-triene?
3,3-dichloro-14-nitro-2,11-dioxa-5,8-dithiabicyclo[10.4.0]hexadeca-1(12),13,15-triene has a molecular weight of 370.28 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dichloro-14-nitro-2,11-dioxa-5,8-dithiabicyclo[10.4.0]hexadeca-1(12),13,15-triene is sourced from PubChem (CID 142770459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).