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

C12H11FOS8 — CID 101097803

IUPAC(1R)-1-[(5S)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]-2-fluoroethanol
SMILESO[C@H](CF)[C@H]1CSC2=C(SC(=C3SC4=C(SCCS4)S3)S2)S1
InChIInChI=1S/C12H11FOS8/c13-3-5(14)6-4-17-9-10(18-6)22-12(21-9)11-19-7-8(20-11)16-2-1-15-7/h5-6,14H,1-4H2/t5-,6-/m1/s1
InChIKeyDOCCDHVPHKKWCZ-PHDIDXHHSA-N
MW446.75 g/mol
LogP5.99
Rot. Bonds2

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

(1R)-1-[(5S)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]-2-fluoroethanol (PubChem CID 101097803) has the molecular formula C12H11FOS8 and a molecular weight of 446.75 g/mol. Its IUPAC name is (1R)-1-[(5S)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]-2-fluoroethanol.

Molecular Properties

Compound Name(1R)-1-[(5S)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]-2-fluoroethanol
PubChem CID101097803
Molecular FormulaC12H11FOS8
Molecular Weight446.75 g/mol
Exact Mass445.86
IUPAC Name(1R)-1-[(5S)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]-2-fluoroethanol
SMILESO[C@H](CF)[C@H]1CSC2=C(SC(=C3SC4=C(SCCS4)S3)S2)S1
InChIInChI=1S/C12H11FOS8/c13-3-5(14)6-4-17-9-10(18-6)22-12(21-9)11-19-7-8(20-11)16-2-1-15-7/h5-6,14H,1-4H2/t5-,6-/m1/s1
InChIKeyDOCCDHVPHKKWCZ-PHDIDXHHSA-N
XLogP5.99
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.75
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

(1R)-2-fluoro-1-[(2E,5R)-2-[(5R)-5-[(1R)-2-fluoro-1-hydroxyethyl]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]ethanol
CID 101688342
(1R)-1-[(5R)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]-2-fluoroethanol
CID 101688647
(1S)-1-[(5S)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]-2-fluoroethanol
CID 101718098
[(5R)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]methanol
CID 10501953
[2-(5,6-Dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]methanol
CID 11350525
[(2E)-2-[5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]methanol
CID 15339171
[2-[4,5-Bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]methanol
CID 101064871
2-[2-(5,6-Dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]ethanol
CID 101237547
[(5S,6S)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-6-methyl-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]methanol
CID 101512659
[(2Z)-2-[5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]methanol
CID 177516525

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(5S)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]-2-fluoroethanol?
The IUPAC name of (1R)-1-[(5S)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]-2-fluoroethanol (CID 101097803) is (1R)-1-[(5S)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]-2-fluoroethanol.
What is the SMILES notation for (1R)-1-[(5S)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]-2-fluoroethanol?
The canonical SMILES for (1R)-1-[(5S)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]-2-fluoroethanol is O[C@H](CF)[C@H]1CSC2=C(SC(=C3SC4=C(SCCS4)S3)S2)S1.
What is the InChIKey of (1R)-1-[(5S)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]-2-fluoroethanol?
The InChIKey is DOCCDHVPHKKWCZ-PHDIDXHHSA-N. The full InChI is InChI=1S/C12H11FOS8/c13-3-5(14)6-4-17-9-10(18-6)22-12(21-9)11-19-7-8(20-11)16-2-1-15-7/h5-6,14H,1-4H2/t5-,6-/m1/s1.
What are the key properties of (1R)-1-[(5S)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]-2-fluoroethanol?
(1R)-1-[(5S)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]-2-fluoroethanol has a molecular weight of 446.75 g/mol, XLogP of 5.99, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(5S)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]-2-fluoroethanol is sourced from PubChem (CID 101097803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).