2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-4,5-bis[[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiole

C28H28S18 — CID 132545462

IUPAC2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-4,5-bis[[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiole
SMILESCSC1=C(SCSC2=C(SCSC3=C(SC)SC(=C4SC(C)=C(C)S4)S3)SC(=C3SC(C)=C(C)S3)S2)SC(=C2SC(C)=C(C)S2)S1
InChIInChI=1S/C28H28S18/c1-11-12(2)36-23(35-11)26-41-17(29-7)19(43-26)31-9-33-21-22(46-28(45-21)25-39-15(5)16(6)40-25)34-10-32-20-18(30-8)42-27(44-20)24-37-13(3)14(4)38-24/h9-10H2,1-8H3
InChIKeyYNHCVYSRMJUNAJ-UHFFFAOYSA-N
MW941.74 g/mol
LogP17.95
Rot. Bonds10

About 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-4,5-bis[[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiole

2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-4,5-bis[[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiole (PubChem CID 132545462) has the molecular formula C28H28S18 and a molecular weight of 941.74 g/mol. Its IUPAC name is 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-4,5-bis[[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiole.

Molecular Properties

Compound Name2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-4,5-bis[[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiole
PubChem CID132545462
Molecular FormulaC28H28S18
Molecular Weight941.74 g/mol
Exact Mass939.72
IUPAC Name2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-4,5-bis[[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiole
SMILESCSC1=C(SCSC2=C(SCSC3=C(SC)SC(=C4SC(C)=C(C)S4)S3)SC(=C3SC(C)=C(C)S3)S2)SC(=C2SC(C)=C(C)S2)S1
InChIInChI=1S/C28H28S18/c1-11-12(2)36-23(35-11)26-41-17(29-7)19(43-26)31-9-33-21-22(46-28(45-21)25-39-15(5)16(6)40-25)34-10-32-20-18(30-8)42-27(44-20)24-37-13(3)14(4)38-24/h9-10H2,1-8H3
InChIKeyYNHCVYSRMJUNAJ-UHFFFAOYSA-N
XLogP17.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500941.74
LogP ≤ 517.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-4,5-bis[[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiole?
The IUPAC name of 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-4,5-bis[[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiole (CID 132545462) is 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-4,5-bis[[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiole.
What is the SMILES notation for 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-4,5-bis[[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiole?
The canonical SMILES for 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-4,5-bis[[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiole is CSC1=C(SCSC2=C(SCSC3=C(SC)SC(=C4SC(C)=C(C)S4)S3)SC(=C3SC(C)=C(C)S3)S2)SC(=C2SC(C)=C(C)S2)S1.
What is the InChIKey of 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-4,5-bis[[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiole?
The InChIKey is YNHCVYSRMJUNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28S18/c1-11-12(2)36-23(35-11)26-41-17(29-7)19(43-26)31-9-33-21-22(46-28(45-21)25-39-15(5)16(6)40-25)34-10-32-20-18(30-8)42-27(44-20)24-37-13(3)14(4)38-24/h9-10H2,1-8H3.
What are the key properties of 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-4,5-bis[[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiole?
2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-4,5-bis[[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiole has a molecular weight of 941.74 g/mol, XLogP of 17.95, 10 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-4,5-bis[[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiole is sourced from PubChem (CID 132545462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).