3-(1,3-dithiolan-2-ylmethylsulfanyl)propane-1,2-dithiol

C7H14S5 — CID 23069285

IUPAC3-(1,3-dithiolan-2-ylmethylsulfanyl)propane-1,2-dithiol
SMILESSCC(S)CSCC1SCCS1
InChIInChI=1S/C7H14S5/c8-3-6(9)4-10-5-7-11-1-2-12-7/h6-9H,1-5H2
InChIKeyFIRKZKJPVSZLOZ-UHFFFAOYSA-N
MW258.52 g/mol
LogP2.75
Rot. Bonds5

About 3-(1,3-dithiolan-2-ylmethylsulfanyl)propane-1,2-dithiol

3-(1,3-dithiolan-2-ylmethylsulfanyl)propane-1,2-dithiol (PubChem CID 23069285) has the molecular formula C7H14S5 and a molecular weight of 258.52 g/mol. Its IUPAC name is 3-(1,3-dithiolan-2-ylmethylsulfanyl)propane-1,2-dithiol.

Molecular Properties

Compound Name3-(1,3-dithiolan-2-ylmethylsulfanyl)propane-1,2-dithiol
PubChem CID23069285
Molecular FormulaC7H14S5
Molecular Weight258.52 g/mol
Exact Mass257.97
IUPAC Name3-(1,3-dithiolan-2-ylmethylsulfanyl)propane-1,2-dithiol
SMILESSCC(S)CSCC1SCCS1
InChIInChI=1S/C7H14S5/c8-3-6(9)4-10-5-7-11-1-2-12-7/h6-9H,1-5H2
InChIKeyFIRKZKJPVSZLOZ-UHFFFAOYSA-N
XLogP2.75
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.52
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,5-Diethyl-1,2,4-trithiolane
CID 520895
3,5-Diethyl-1,2,4-trithiolane, (Z)-
CID 6431294
2,2,4-Trimethyl-1,3-dithiolane
CID 22148
1,3-Dithiolane, 2-ethyl-2-methyl-
CID 22333
2-Methyl-2-tetrahydrothiophenethiol
CID 526190
2-Tetrahydrothiophenethiol
CID 526191
trans-3,5-Diethyl-1,2,4-trithiolane
CID 6432398
1,2,4-Trithiolane, 3-ethyl-5-methyl-
CID 6428834
2-Ethyl-4-methyl-1,3-dithiolane
CID 529629
(3S,5S)-3-Ethyl-5-methyl-1,2,4-trithiolane
CID 71374493
2,4-Dimethyl-1,3-dithiolane
CID 529623
2-Propyl-1,3-dithiolane
CID 529632

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dithiolan-2-ylmethylsulfanyl)propane-1,2-dithiol?
The IUPAC name of 3-(1,3-dithiolan-2-ylmethylsulfanyl)propane-1,2-dithiol (CID 23069285) is 3-(1,3-dithiolan-2-ylmethylsulfanyl)propane-1,2-dithiol.
What is the SMILES notation for 3-(1,3-dithiolan-2-ylmethylsulfanyl)propane-1,2-dithiol?
The canonical SMILES for 3-(1,3-dithiolan-2-ylmethylsulfanyl)propane-1,2-dithiol is SCC(S)CSCC1SCCS1.
What is the InChIKey of 3-(1,3-dithiolan-2-ylmethylsulfanyl)propane-1,2-dithiol?
The InChIKey is FIRKZKJPVSZLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14S5/c8-3-6(9)4-10-5-7-11-1-2-12-7/h6-9H,1-5H2.
What are the key properties of 3-(1,3-dithiolan-2-ylmethylsulfanyl)propane-1,2-dithiol?
3-(1,3-dithiolan-2-ylmethylsulfanyl)propane-1,2-dithiol has a molecular weight of 258.52 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dithiolan-2-ylmethylsulfanyl)propane-1,2-dithiol is sourced from PubChem (CID 23069285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).