2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4,6-dimethyl-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole

C19H19NO2S7 — CID 139230890

IUPAC2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4,6-dimethyl-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole
SMILESCSC1=C(SC)SC(=C2Sc3c(c(C)n(S(=O)(=O)c4ccc(C)cc4)c3C)S2)S1
InChIInChI=1S/C19H19NO2S7/c1-10-6-8-13(9-7-10)29(21,22)20-11(2)14-15(12(20)3)26-18(25-14)19-27-16(23-4)17(24-5)28-19/h6-9H,1-5H3
InChIKeyIKQIGOVLCZNFQU-UHFFFAOYSA-N
MW517.84 g/mol
LogP7.31
Rot. Bonds4

About 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4,6-dimethyl-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole

2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4,6-dimethyl-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole (PubChem CID 139230890) has the molecular formula C19H19NO2S7 and a molecular weight of 517.84 g/mol. Its IUPAC name is 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4,6-dimethyl-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole.

Molecular Properties

Compound Name2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4,6-dimethyl-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole
PubChem CID139230890
Molecular FormulaC19H19NO2S7
Molecular Weight517.84 g/mol
Exact Mass516.95
IUPAC Name2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4,6-dimethyl-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole
SMILESCSC1=C(SC)SC(=C2Sc3c(c(C)n(S(=O)(=O)c4ccc(C)cc4)c3C)S2)S1
InChIInChI=1S/C19H19NO2S7/c1-10-6-8-13(9-7-10)29(21,22)20-11(2)14-15(12(20)3)26-18(25-14)19-27-16(23-4)17(24-5)28-19/h6-9H,1-5H3
InChIKeyIKQIGOVLCZNFQU-UHFFFAOYSA-N
XLogP7.31
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.84
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4,6-dimethyl-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole?
The IUPAC name of 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4,6-dimethyl-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole (CID 139230890) is 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4,6-dimethyl-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole.
What is the SMILES notation for 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4,6-dimethyl-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole?
The canonical SMILES for 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4,6-dimethyl-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole is CSC1=C(SC)SC(=C2Sc3c(c(C)n(S(=O)(=O)c4ccc(C)cc4)c3C)S2)S1.
What is the InChIKey of 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4,6-dimethyl-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole?
The InChIKey is IKQIGOVLCZNFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2S7/c1-10-6-8-13(9-7-10)29(21,22)20-11(2)14-15(12(20)3)26-18(25-14)19-27-16(23-4)17(24-5)28-19/h6-9H,1-5H3.
What are the key properties of 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4,6-dimethyl-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole?
2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4,6-dimethyl-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole has a molecular weight of 517.84 g/mol, XLogP of 7.31, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4,6-dimethyl-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole is sourced from PubChem (CID 139230890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).