4,5-bis[[(3S)-3,7-dimethyloct-6-enyl]sulfanyl]-1,3-dithiole-2-thione

C23H38S5 — CID 101398880

IUPAC4,5-bis[[(3S)-3,7-dimethyloct-6-enyl]sulfanyl]-1,3-dithiole-2-thione
SMILESCC(C)=CCC[C@H](C)CCSc1sc(=S)sc1SCC[C@@H](C)CCC=C(C)C
InChIInChI=1S/C23H38S5/c1-17(2)9-7-11-19(5)13-15-25-21-22(28-23(24)27-21)26-16-14-20(6)12-8-10-18(3)4/h9-10,19-20H,7-8,11-16H2,1-6H3/t19-,20-/m0/s1
InChIKeyRVXPQKDLUYXFSK-PMACEKPBSA-N
MW474.89 g/mol
LogP10.27
Rot. Bonds14

About 4,5-bis[[(3S)-3,7-dimethyloct-6-enyl]sulfanyl]-1,3-dithiole-2-thione

4,5-bis[[(3S)-3,7-dimethyloct-6-enyl]sulfanyl]-1,3-dithiole-2-thione (PubChem CID 101398880) has the molecular formula C23H38S5 and a molecular weight of 474.89 g/mol. Its IUPAC name is 4,5-bis[[(3S)-3,7-dimethyloct-6-enyl]sulfanyl]-1,3-dithiole-2-thione.

Molecular Properties

Compound Name4,5-bis[[(3S)-3,7-dimethyloct-6-enyl]sulfanyl]-1,3-dithiole-2-thione
PubChem CID101398880
Molecular FormulaC23H38S5
Molecular Weight474.89 g/mol
Exact Mass474.16
IUPAC Name4,5-bis[[(3S)-3,7-dimethyloct-6-enyl]sulfanyl]-1,3-dithiole-2-thione
SMILESCC(C)=CCC[C@H](C)CCSc1sc(=S)sc1SCC[C@@H](C)CCC=C(C)C
InChIInChI=1S/C23H38S5/c1-17(2)9-7-11-19(5)13-15-25-21-22(28-23(24)27-21)26-16-14-20(6)12-8-10-18(3)4/h9-10,19-20H,7-8,11-16H2,1-6H3/t19-,20-/m0/s1
InChIKeyRVXPQKDLUYXFSK-PMACEKPBSA-N
XLogP10.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.89
LogP ≤ 510.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4,5-bis[[(3S)-3,7-dimethyloct-6-enyl]sulfanyl]-1,3-dithiole-2-thione with MolForge

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Related Compounds

3,7-dimethyloct-6-enyl thiocyanate
CID 119088419
(6S)-8-bromo-2,6-dimethyloct-2-ene
CID 10900106
CID 173125400
CID 173125400
(6S)-8-bromo-2,6-dimethyloct-2-ene;8-bromo-2,6-dimethyloct-2-ene
CID 131736485
5,9-dimethyldeca-1,8-diene
CID 12578605
2,6,10-trimethylundec-2-ene
CID 14805750
3,7-dimethyloct-6-en-1-ol;2-propan-2-yloxypropane
CID 174687264
[2-tert-butyl-4-(3,7-dimethyloct-6-enylsulfanyl)phenyl] propanoate
CID 57181629
(2R)-2,6-dimethylhept-5-en-1-amine
CID 163211564
(6S)-2,6-dimethyl-8-methylselanyloct-2-ene
CID 101158479
2,6,10,13-tetramethyltetradec-2-ene
CID 58292520
magnesium;(6S)-2,6-dimethyloct-2-ene;chloride
CID 164665719

Frequently Asked Questions

What is the IUPAC name of 4,5-bis[[(3S)-3,7-dimethyloct-6-enyl]sulfanyl]-1,3-dithiole-2-thione?
The IUPAC name of 4,5-bis[[(3S)-3,7-dimethyloct-6-enyl]sulfanyl]-1,3-dithiole-2-thione (CID 101398880) is 4,5-bis[[(3S)-3,7-dimethyloct-6-enyl]sulfanyl]-1,3-dithiole-2-thione.
What is the SMILES notation for 4,5-bis[[(3S)-3,7-dimethyloct-6-enyl]sulfanyl]-1,3-dithiole-2-thione?
The canonical SMILES for 4,5-bis[[(3S)-3,7-dimethyloct-6-enyl]sulfanyl]-1,3-dithiole-2-thione is CC(C)=CCC[C@H](C)CCSc1sc(=S)sc1SCC[C@@H](C)CCC=C(C)C.
What is the InChIKey of 4,5-bis[[(3S)-3,7-dimethyloct-6-enyl]sulfanyl]-1,3-dithiole-2-thione?
The InChIKey is RVXPQKDLUYXFSK-PMACEKPBSA-N. The full InChI is InChI=1S/C23H38S5/c1-17(2)9-7-11-19(5)13-15-25-21-22(28-23(24)27-21)26-16-14-20(6)12-8-10-18(3)4/h9-10,19-20H,7-8,11-16H2,1-6H3/t19-,20-/m0/s1.
What are the key properties of 4,5-bis[[(3S)-3,7-dimethyloct-6-enyl]sulfanyl]-1,3-dithiole-2-thione?
4,5-bis[[(3S)-3,7-dimethyloct-6-enyl]sulfanyl]-1,3-dithiole-2-thione has a molecular weight of 474.89 g/mol, XLogP of 10.27, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis[[(3S)-3,7-dimethyloct-6-enyl]sulfanyl]-1,3-dithiole-2-thione is sourced from PubChem (CID 101398880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).