3-[2-[2,3-bis(sulfanyl)propylsulfanyl]-3-sulfanylpropyl]sulfanylpropane-1,2-dithiol

C18H40S14 — CID 161244767

IUPAC3-[2-[2,3-bis(sulfanyl)propylsulfanyl]-3-sulfanylpropyl]sulfanylpropane-1,2-dithiol
SMILESSCC(S)CSCC(CS)SCC(S)CS.SCC(S)CSCC(CS)SCC(S)CS
InChIInChI=1S/2C9H20S7/c2*10-1-7(13)4-15-6-9(3-12)16-5-8(14)2-11/h2*7-14H,1-6H2
InChIKeyVAMHXMGIXSIPDA-UHFFFAOYSA-N
MW705.46 g/mol
LogP6.42
Rot. Bonds20

About 3-[2-[2,3-bis(sulfanyl)propylsulfanyl]-3-sulfanylpropyl]sulfanylpropane-1,2-dithiol

3-[2-[2,3-bis(sulfanyl)propylsulfanyl]-3-sulfanylpropyl]sulfanylpropane-1,2-dithiol (PubChem CID 161244767) has the molecular formula C18H40S14 and a molecular weight of 705.46 g/mol. Its IUPAC name is 3-[2-[2,3-bis(sulfanyl)propylsulfanyl]-3-sulfanylpropyl]sulfanylpropane-1,2-dithiol.

Molecular Properties

Compound Name3-[2-[2,3-bis(sulfanyl)propylsulfanyl]-3-sulfanylpropyl]sulfanylpropane-1,2-dithiol
PubChem CID161244767
Molecular FormulaC18H40S14
Molecular Weight705.46 g/mol
Exact Mass703.92
IUPAC Name3-[2-[2,3-bis(sulfanyl)propylsulfanyl]-3-sulfanylpropyl]sulfanylpropane-1,2-dithiol
SMILESSCC(S)CSCC(CS)SCC(S)CS.SCC(S)CSCC(CS)SCC(S)CS
InChIInChI=1S/2C9H20S7/c2*10-1-7(13)4-15-6-9(3-12)16-5-8(14)2-11/h2*7-14H,1-6H2
InChIKeyVAMHXMGIXSIPDA-UHFFFAOYSA-N
XLogP6.42
TPSA0.00 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500705.46
LogP ≤ 56.42
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propyl]sulfanylbutane-2-thiol
CID 170374294
3-(sulfanylmethylsulfanyl)propane-1,2-dithiol
CID 23503994
3-[2,3-bis(sulfanyl)propylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]propane-1,2-dithiol
CID 23072578
2-(2-sulfanylethylsulfanyl)-3-[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propyl]sulfanylpropane-1-thiol;2-sulfanylpropane-1,3-diol
CID 163915227
2-(2-phenylethylsulfanyl)-3-[2-(2-phenylethylsulfanyl)-3-sulfanylpropyl]sulfanylpropane-1-thiol
CID 20768489
3-[3-(2-hydroxyethylsulfanyl)-2-sulfanylpropyl]sulfanyl-2-(2-sulfanylethylsulfanyl)propan-1-ol
CID 153325254
4-[1-sulfanyl-3-[1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-yl]sulfanylpropan-2-yl]sulfanylbutane-2-thiol
CID 175462193
2-[(2R)-1-[2-[(2S)-2-(2-hydroxyethylsulfanyl)-3-sulfanylpropyl]sulfanylethylsulfanyl]-3-sulfanylpropan-2-yl]sulfanylethanol
CID 150798859
3-[2-[2-[2-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]ethyldisulfanyl]ethylsulfanyl]ethylsulfanyl]propane-1,2-dithiol
CID 146406075
2-(2-isocyanato-2-sulfanylethyl)sulfanyl-3-(2-sulfanylethylsulfanyl)propane-1-thiol
CID 130194145
3-(2-sulfanylethylsulfanyl)-2-[1-(2-sulfanylethylsulfanyl)butan-2-ylsulfanyl]propane-1-thiol;2-(2-sulfanylethylsulfanyl)-3-[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propyl]sulfanylpropane-1-thiol;3-(2-sulfanylethylsulfanyl)-2-[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propyl]sulfanylpropane-1-thiol
CID 160834171
2-(1-sulfanylpropan-2-ylsulfanyl)-3-[3-sulfanyl-2-(1-sulfanylpropan-2-ylsulfanyl)propyl]sulfanylpropane-1-thiol
CID 142413458

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2,3-bis(sulfanyl)propylsulfanyl]-3-sulfanylpropyl]sulfanylpropane-1,2-dithiol?
The IUPAC name of 3-[2-[2,3-bis(sulfanyl)propylsulfanyl]-3-sulfanylpropyl]sulfanylpropane-1,2-dithiol (CID 161244767) is 3-[2-[2,3-bis(sulfanyl)propylsulfanyl]-3-sulfanylpropyl]sulfanylpropane-1,2-dithiol.
What is the SMILES notation for 3-[2-[2,3-bis(sulfanyl)propylsulfanyl]-3-sulfanylpropyl]sulfanylpropane-1,2-dithiol?
The canonical SMILES for 3-[2-[2,3-bis(sulfanyl)propylsulfanyl]-3-sulfanylpropyl]sulfanylpropane-1,2-dithiol is SCC(S)CSCC(CS)SCC(S)CS.SCC(S)CSCC(CS)SCC(S)CS.
What is the InChIKey of 3-[2-[2,3-bis(sulfanyl)propylsulfanyl]-3-sulfanylpropyl]sulfanylpropane-1,2-dithiol?
The InChIKey is VAMHXMGIXSIPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H20S7/c2*10-1-7(13)4-15-6-9(3-12)16-5-8(14)2-11/h2*7-14H,1-6H2.
What are the key properties of 3-[2-[2,3-bis(sulfanyl)propylsulfanyl]-3-sulfanylpropyl]sulfanylpropane-1,2-dithiol?
3-[2-[2,3-bis(sulfanyl)propylsulfanyl]-3-sulfanylpropyl]sulfanylpropane-1,2-dithiol has a molecular weight of 705.46 g/mol, XLogP of 6.42, 20 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2,3-bis(sulfanyl)propylsulfanyl]-3-sulfanylpropyl]sulfanylpropane-1,2-dithiol is sourced from PubChem (CID 161244767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).