3,4-dichlorocoronene-1,2-dithiol

C24H10Cl2S2 — CID 167515633

IUPAC3,4-dichlorocoronene-1,2-dithiol
SMILESSc1c(S)c2c(Cl)c(Cl)c3ccc4ccc5ccc6ccc1c1c6c5c4c3c21
InChIInChI=1S/C24H10Cl2S2/c25-21-12-7-5-10-3-1-9-2-4-11-6-8-13-18-16(11)14(9)15(10)17(12)19(18)20(22(21)26)24(28)23(13)27/h1-8,27-28H
InChIKeyKGUVGHQVAXOEQH-UHFFFAOYSA-N
MW433.38 g/mol
LogP8.80
Rot. Bonds

About 3,4-dichlorocoronene-1,2-dithiol

3,4-dichlorocoronene-1,2-dithiol (PubChem CID 167515633) has the molecular formula C24H10Cl2S2 and a molecular weight of 433.38 g/mol. Its IUPAC name is 3,4-dichlorocoronene-1,2-dithiol.

Molecular Properties

Compound Name3,4-dichlorocoronene-1,2-dithiol
PubChem CID167515633
Molecular FormulaC24H10Cl2S2
Molecular Weight433.38 g/mol
Exact Mass431.96
IUPAC Name3,4-dichlorocoronene-1,2-dithiol
SMILESSc1c(S)c2c(Cl)c(Cl)c3ccc4ccc5ccc6ccc1c1c6c5c4c3c21
InChIInChI=1S/C24H10Cl2S2/c25-21-12-7-5-10-3-1-9-2-4-11-6-8-13-18-16(11)14(9)15(10)17(12)19(18)20(22(21)26)24(28)23(13)27/h1-8,27-28H
InChIKeyKGUVGHQVAXOEQH-UHFFFAOYSA-N
XLogP8.80
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.38
LogP ≤ 58.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5,6,7,8-tetrachloropyrene-4-thiol
CID 167515635
9,10,12,13,15,16-hexachlorooctacyclo[18.6.2.02,7.08,25.011,24.014,23.017,22.021,26]octacosa-1(26),2,4,6,8(25),9,11,13,15,17(22),18,20,23,27-tetradecaene
CID 175704948
coronene
CID 9115
pyrene-1,6-dithiol
CID 57191406
2,3,8,9-tetrabromohexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(18),2,4(17),5,7(16),8,10(15),11,13,19-decaene
CID 11353569
2,3,4,5,6,7-hexachloro-1-methylpyrene
CID 150804409
octacyclo[8.8.0.02,9.03,8.04,7.011,18.012,17.013,16]octadeca-1(10),2(9),3(8),4(7),5,11(18),12(17),13(16),14-nonaene
CID 101181692
5,6,7,9,10,11,16-heptachlorodecacyclo[24.7.1.14,8.115,19.02,25.03,13.014,24.030,34.012,36.023,35]hexatriaconta-1(33),2(25),3(13),4(36),5,7,9,11,14(24),15,17,19(35),20,22,26,28,30(34),31-octadecaene
CID 99711976
coronene-1,2-didiazonium
CID 71408620
7,8,9,10-tetrabromo-11,12-bis(trichlorosilyl)coronene-1-thiol
CID 167515627
dodecacyclo[20.16.0.02,19.03,16.04,13.05,38.06,35.07,12.08,33.024,37.027,36.029,34]octatriaconta-1(38),2(19),3(16),4(13),5,7,9,11,14,17,20,22,24(37),25,27(36),28,30,32,34-nonadecaene
CID 21082989
1-chloro-2-fluoropyrene
CID 139789951

Frequently Asked Questions

What is the IUPAC name of 3,4-dichlorocoronene-1,2-dithiol?
The IUPAC name of 3,4-dichlorocoronene-1,2-dithiol (CID 167515633) is 3,4-dichlorocoronene-1,2-dithiol.
What is the SMILES notation for 3,4-dichlorocoronene-1,2-dithiol?
The canonical SMILES for 3,4-dichlorocoronene-1,2-dithiol is Sc1c(S)c2c(Cl)c(Cl)c3ccc4ccc5ccc6ccc1c1c6c5c4c3c21.
What is the InChIKey of 3,4-dichlorocoronene-1,2-dithiol?
The InChIKey is KGUVGHQVAXOEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H10Cl2S2/c25-21-12-7-5-10-3-1-9-2-4-11-6-8-13-18-16(11)14(9)15(10)17(12)19(18)20(22(21)26)24(28)23(13)27/h1-8,27-28H.
What are the key properties of 3,4-dichlorocoronene-1,2-dithiol?
3,4-dichlorocoronene-1,2-dithiol has a molecular weight of 433.38 g/mol, XLogP of 8.80, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichlorocoronene-1,2-dithiol is sourced from PubChem (CID 167515633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).