(5S,6R)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6-dimethyl-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine

C12H12S8 — CID 101363778

IUPAC(5S,6R)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6-dimethyl-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine
SMILESC[C@@H]1SC2=C(SC(=C3SC4=C(SCCS4)S3)S2)S[C@@H]1C
InChIInChI=1S/C12H12S8/c1-5-6(2)16-10-9(15-5)19-12(20-10)11-17-7-8(18-11)14-4-3-13-7/h5-6H,3-4H2,1-2H3/t5-,6+
InChIKeyUSXPREYDTPUSBF-OLQVQODUSA-N
MW412.76 g/mol
LogP7.06
Rot. Bonds

About (5S,6R)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6-dimethyl-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine

(5S,6R)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6-dimethyl-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine (PubChem CID 101363778) has the molecular formula C12H12S8 and a molecular weight of 412.76 g/mol. Its IUPAC name is (5S,6R)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6-dimethyl-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine.

Molecular Properties

Compound Name(5S,6R)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6-dimethyl-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine
PubChem CID101363778
Molecular FormulaC12H12S8
Molecular Weight412.76 g/mol
Exact Mass411.87
IUPAC Name(5S,6R)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6-dimethyl-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine
SMILESC[C@@H]1SC2=C(SC(=C3SC4=C(SCCS4)S3)S2)S[C@@H]1C
InChIInChI=1S/C12H12S8/c1-5-6(2)16-10-9(15-5)19-12(20-10)11-17-7-8(18-11)14-4-3-13-7/h5-6H,3-4H2,1-2H3/t5-,6+
InChIKeyUSXPREYDTPUSBF-OLQVQODUSA-N
XLogP7.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.76
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (5S,6R)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6-dimethyl-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,6R)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6-dimethyl-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine?
The IUPAC name of (5S,6R)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6-dimethyl-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine (CID 101363778) is (5S,6R)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6-dimethyl-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine.
What is the SMILES notation for (5S,6R)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6-dimethyl-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine?
The canonical SMILES for (5S,6R)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6-dimethyl-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine is C[C@@H]1SC2=C(SC(=C3SC4=C(SCCS4)S3)S2)S[C@@H]1C.
What is the InChIKey of (5S,6R)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6-dimethyl-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine?
The InChIKey is USXPREYDTPUSBF-OLQVQODUSA-N. The full InChI is InChI=1S/C12H12S8/c1-5-6(2)16-10-9(15-5)19-12(20-10)11-17-7-8(18-11)14-4-3-13-7/h5-6H,3-4H2,1-2H3/t5-,6+.
What are the key properties of (5S,6R)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6-dimethyl-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine?
(5S,6R)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6-dimethyl-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine has a molecular weight of 412.76 g/mol, XLogP of 7.06, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6-dimethyl-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine is sourced from PubChem (CID 101363778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).