5,6,7,8-tetrachloropyrene-4-thiol

C16H6Cl4S — CID 167515635

IUPAC5,6,7,8-tetrachloropyrene-4-thiol
SMILESSc1c(Cl)c2c(Cl)c(Cl)c(Cl)c3ccc4cccc1c4c32
InChIInChI=1S/C16H6Cl4S/c17-12-7-5-4-6-2-1-3-8-9(6)10(7)11(13(18)15(12)20)14(19)16(8)21/h1-5,21H
InChIKeyDMEYSEQEYWKKQL-UHFFFAOYSA-N
MW372.10 g/mol
LogP7.49
Rot. Bonds

About 5,6,7,8-tetrachloropyrene-4-thiol

5,6,7,8-tetrachloropyrene-4-thiol (PubChem CID 167515635) has the molecular formula C16H6Cl4S and a molecular weight of 372.10 g/mol. Its IUPAC name is 5,6,7,8-tetrachloropyrene-4-thiol.

Molecular Properties

Compound Name5,6,7,8-tetrachloropyrene-4-thiol
PubChem CID167515635
Molecular FormulaC16H6Cl4S
Molecular Weight372.10 g/mol
Exact Mass369.89
IUPAC Name5,6,7,8-tetrachloropyrene-4-thiol
SMILESSc1c(Cl)c2c(Cl)c(Cl)c(Cl)c3ccc4cccc1c4c32
InChIInChI=1S/C16H6Cl4S/c17-12-7-5-4-6-2-1-3-8-9(6)10(7)11(13(18)15(12)20)14(19)16(8)21/h1-5,21H
InChIKeyDMEYSEQEYWKKQL-UHFFFAOYSA-N
XLogP7.49
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.10
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_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

3,4-dichlorocoronene-1,2-dithiol
CID 167515633
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
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
decacyclo[19.13.1.122,26.02,7.03,20.04,17.05,14.06,11.031,35.030,36]hexatriaconta-1(34),2,4(17),5(14),6(11),7,9,12,15,18,20,22,24,26(36),27,29,31(35),32-octadecaene
CID 14087516
nonacyclo[14.14.2.02,15.03,12.04,9.05,30.020,32.021,26.027,31]dotriaconta-1(30),2(15),3(12),4(9),5,7,10,13,16,18,20(32),21,23,25,27(31),28-hexadecaene
CID 21087978
1-chloro-2-fluoropyrene
CID 139789951
pyrene-1,6-dithiol
CID 57191406
benzo[e]pyrene
CID 9128
pentacyclo[8.8.0.02,7.03,16.013,18]octadeca-1(10),2(7),3,5,8,11,13(18),14,16-nonaene
CID 163289904
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
undecacyclo[23.13.1.126,30.02,23.03,12.06,11.010,15.013,22.014,19.035,39.034,40]tetraconta-1(38),2,4,6(11),7,9,12,14(19),15,17,20,22,24,26,28,30(40),31,33,35(39),36-icosaene
CID 12771537
1-chloroperylene;perylene
CID 175592023

Frequently Asked Questions

What is the IUPAC name of 5,6,7,8-tetrachloropyrene-4-thiol?
The IUPAC name of 5,6,7,8-tetrachloropyrene-4-thiol (CID 167515635) is 5,6,7,8-tetrachloropyrene-4-thiol.
What is the SMILES notation for 5,6,7,8-tetrachloropyrene-4-thiol?
The canonical SMILES for 5,6,7,8-tetrachloropyrene-4-thiol is Sc1c(Cl)c2c(Cl)c(Cl)c(Cl)c3ccc4cccc1c4c32.
What is the InChIKey of 5,6,7,8-tetrachloropyrene-4-thiol?
The InChIKey is DMEYSEQEYWKKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6Cl4S/c17-12-7-5-4-6-2-1-3-8-9(6)10(7)11(13(18)15(12)20)14(19)16(8)21/h1-5,21H.
What are the key properties of 5,6,7,8-tetrachloropyrene-4-thiol?
5,6,7,8-tetrachloropyrene-4-thiol has a molecular weight of 372.10 g/mol, XLogP of 7.49, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8-tetrachloropyrene-4-thiol is sourced from PubChem (CID 167515635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).