3-[3-sulfanyl-4-(thiiran-2-yl)-1-(thiiran-2-ylmethylsulfanyl)butan-2-yl]sulfanyl-1,6-bis(thiiran-2-yl)-4-[2-(thiiran-2-ylmethylsulfanyl)ethylsulfanyl]hexane-2,5-dithiol

C24H40S12 — CID 57243214

IUPAC3-[3-sulfanyl-4-(thiiran-2-yl)-1-(thiiran-2-ylmethylsulfanyl)butan-2-yl]sulfanyl-1,6-bis(thiiran-2-yl)-4-[2-(thiiran-2-ylmethylsulfanyl)ethylsulfanyl]hexane-2,5-dithiol
SMILESSC(CC1CS1)C(CSCC1CS1)SC(C(S)CC1CS1)C(SCCSCC1CS1)C(S)CC1CS1
InChIInChI=1S/C24H40S12/c25-19(3-14-8-31-14)22(13-29-7-18-12-35-18)36-24(21(27)5-16-10-33-16)23(20(26)4-15-9-32-15)30-2-1-28-6-17-11-34-17/h14-27H,1-13H2
InChIKeyFLYLQFQSDFPHES-UHFFFAOYSA-N
MW713.39 g/mol
LogP7.67
Rot. Bonds22

About 3-[3-sulfanyl-4-(thiiran-2-yl)-1-(thiiran-2-ylmethylsulfanyl)butan-2-yl]sulfanyl-1,6-bis(thiiran-2-yl)-4-[2-(thiiran-2-ylmethylsulfanyl)ethylsulfanyl]hexane-2,5-dithiol

3-[3-sulfanyl-4-(thiiran-2-yl)-1-(thiiran-2-ylmethylsulfanyl)butan-2-yl]sulfanyl-1,6-bis(thiiran-2-yl)-4-[2-(thiiran-2-ylmethylsulfanyl)ethylsulfanyl]hexane-2,5-dithiol (PubChem CID 57243214) has the molecular formula C24H40S12 and a molecular weight of 713.39 g/mol. Its IUPAC name is 3-[3-sulfanyl-4-(thiiran-2-yl)-1-(thiiran-2-ylmethylsulfanyl)butan-2-yl]sulfanyl-1,6-bis(thiiran-2-yl)-4-[2-(thiiran-2-ylmethylsulfanyl)ethylsulfanyl]hexane-2,5-dithiol.

Molecular Properties

Compound Name3-[3-sulfanyl-4-(thiiran-2-yl)-1-(thiiran-2-ylmethylsulfanyl)butan-2-yl]sulfanyl-1,6-bis(thiiran-2-yl)-4-[2-(thiiran-2-ylmethylsulfanyl)ethylsulfanyl]hexane-2,5-dithiol
PubChem CID57243214
Molecular FormulaC24H40S12
Molecular Weight713.39 g/mol
Exact Mass711.98
IUPAC Name3-[3-sulfanyl-4-(thiiran-2-yl)-1-(thiiran-2-ylmethylsulfanyl)butan-2-yl]sulfanyl-1,6-bis(thiiran-2-yl)-4-[2-(thiiran-2-ylmethylsulfanyl)ethylsulfanyl]hexane-2,5-dithiol
SMILESSC(CC1CS1)C(CSCC1CS1)SC(C(S)CC1CS1)C(SCCSCC1CS1)C(S)CC1CS1
InChIInChI=1S/C24H40S12/c25-19(3-14-8-31-14)22(13-29-7-18-12-35-18)36-24(21(27)5-16-10-33-16)23(20(26)4-15-9-32-15)30-2-1-28-6-17-11-34-17/h14-27H,1-13H2
InChIKeyFLYLQFQSDFPHES-UHFFFAOYSA-N
XLogP7.67
TPSA0.00 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500713.39
LogP ≤ 57.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-[3-sulfanyl-4-(thiiran-2-yl)-1-(thiiran-2-ylmethylsulfanyl)butan-2-yl]sulfanyl-1,6-bis(thiiran-2-yl)-4-[2-(thiiran-2-ylmethylsulfanyl)ethylsulfanyl]hexane-2,5-dithiol with MolForge

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Related Compounds

[6-[2-[2-[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methylsulfanyl]ethylsulfanyl]ethylsulfanylmethyl]-1,4-dithian-2-yl]methanethiol
CID 59110868
2,5-bis[2-(cyclopropylmethylsulfanyl)ethyl]-1,4-dithiane;2,5-bis[2-(cyclopropylmethylsulfanyl)ethylsulfanylmethyl]-1,4-dithiane
CID 91512059
dimethyl-bis[2-(thiiran-2-ylmethylsulfanyl)ethyl]silane
CID 139986636
2-[1-[1-(thiiran-2-ylmethylsulfanyl)ethylsulfanyl]ethylsulfanylmethyl]thiirane
CID 166746476
1-(2-aminophenyl)sulfanyl-3-(thiiran-2-ylmethylsulfanyl)propane-2-thiol
CID 71420906
3,4-bis(2-sulfanylethylsulfanyl)butane-1,2,4-trithiol
CID 158677450
2-(pent-3-yn-2-ylsulfanylmethyl)thiirane
CID 129164316
2-(thiiran-2-yl)ethane-1,1-diselenol
CID 174438951
[2-(2-sulfanylethylsulfanylmethyl)thian-4-yl]methanedithiol
CID 175489740
[5-[[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methyldisulfanyl]methyl]-1,4-dithian-2-yl]methanethiol
CID 57056579
2-[[[(thiiran-2-ylmethyldisulfanyl)methyldisulfanyl]methyldisulfanyl]methyl]thiirane
CID 122441293
4-(2-ethylsulfanylethylsulfanyl)-1-(thiiran-2-yl)butane-2-sulfonic acid
CID 174820316

Frequently Asked Questions

What is the IUPAC name of 3-[3-sulfanyl-4-(thiiran-2-yl)-1-(thiiran-2-ylmethylsulfanyl)butan-2-yl]sulfanyl-1,6-bis(thiiran-2-yl)-4-[2-(thiiran-2-ylmethylsulfanyl)ethylsulfanyl]hexane-2,5-dithiol?
The IUPAC name of 3-[3-sulfanyl-4-(thiiran-2-yl)-1-(thiiran-2-ylmethylsulfanyl)butan-2-yl]sulfanyl-1,6-bis(thiiran-2-yl)-4-[2-(thiiran-2-ylmethylsulfanyl)ethylsulfanyl]hexane-2,5-dithiol (CID 57243214) is 3-[3-sulfanyl-4-(thiiran-2-yl)-1-(thiiran-2-ylmethylsulfanyl)butan-2-yl]sulfanyl-1,6-bis(thiiran-2-yl)-4-[2-(thiiran-2-ylmethylsulfanyl)ethylsulfanyl]hexane-2,5-dithiol.
What is the SMILES notation for 3-[3-sulfanyl-4-(thiiran-2-yl)-1-(thiiran-2-ylmethylsulfanyl)butan-2-yl]sulfanyl-1,6-bis(thiiran-2-yl)-4-[2-(thiiran-2-ylmethylsulfanyl)ethylsulfanyl]hexane-2,5-dithiol?
The canonical SMILES for 3-[3-sulfanyl-4-(thiiran-2-yl)-1-(thiiran-2-ylmethylsulfanyl)butan-2-yl]sulfanyl-1,6-bis(thiiran-2-yl)-4-[2-(thiiran-2-ylmethylsulfanyl)ethylsulfanyl]hexane-2,5-dithiol is SC(CC1CS1)C(CSCC1CS1)SC(C(S)CC1CS1)C(SCCSCC1CS1)C(S)CC1CS1.
What is the InChIKey of 3-[3-sulfanyl-4-(thiiran-2-yl)-1-(thiiran-2-ylmethylsulfanyl)butan-2-yl]sulfanyl-1,6-bis(thiiran-2-yl)-4-[2-(thiiran-2-ylmethylsulfanyl)ethylsulfanyl]hexane-2,5-dithiol?
The InChIKey is FLYLQFQSDFPHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40S12/c25-19(3-14-8-31-14)22(13-29-7-18-12-35-18)36-24(21(27)5-16-10-33-16)23(20(26)4-15-9-32-15)30-2-1-28-6-17-11-34-17/h14-27H,1-13H2.
What are the key properties of 3-[3-sulfanyl-4-(thiiran-2-yl)-1-(thiiran-2-ylmethylsulfanyl)butan-2-yl]sulfanyl-1,6-bis(thiiran-2-yl)-4-[2-(thiiran-2-ylmethylsulfanyl)ethylsulfanyl]hexane-2,5-dithiol?
3-[3-sulfanyl-4-(thiiran-2-yl)-1-(thiiran-2-ylmethylsulfanyl)butan-2-yl]sulfanyl-1,6-bis(thiiran-2-yl)-4-[2-(thiiran-2-ylmethylsulfanyl)ethylsulfanyl]hexane-2,5-dithiol has a molecular weight of 713.39 g/mol, XLogP of 7.67, 22 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-sulfanyl-4-(thiiran-2-yl)-1-(thiiran-2-ylmethylsulfanyl)butan-2-yl]sulfanyl-1,6-bis(thiiran-2-yl)-4-[2-(thiiran-2-ylmethylsulfanyl)ethylsulfanyl]hexane-2,5-dithiol is sourced from PubChem (CID 57243214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).