2-[(2-methyl-1,3-dithiolan-2-yl)-(2-sulfanylethylsulfanyl)methyl]sulfanylethanethiol

C9H18S6 — CID 21015228

IUPAC2-[(2-methyl-1,3-dithiolan-2-yl)-(2-sulfanylethylsulfanyl)methyl]sulfanylethanethiol
SMILESCC1(C(SCCS)SCCS)SCCS1
InChIInChI=1S/C9H18S6/c1-9(14-6-7-15-9)8(12-4-2-10)13-5-3-11/h8,10-11H,2-7H2,1H3
InChIKeyCHDBRRIVUAPULE-UHFFFAOYSA-N
MW318.65 g/mol
LogP3.83
Rot. Bonds7

About 2-[(2-methyl-1,3-dithiolan-2-yl)-(2-sulfanylethylsulfanyl)methyl]sulfanylethanethiol

2-[(2-methyl-1,3-dithiolan-2-yl)-(2-sulfanylethylsulfanyl)methyl]sulfanylethanethiol (PubChem CID 21015228) has the molecular formula C9H18S6 and a molecular weight of 318.65 g/mol. Its IUPAC name is 2-[(2-methyl-1,3-dithiolan-2-yl)-(2-sulfanylethylsulfanyl)methyl]sulfanylethanethiol.

Molecular Properties

Compound Name2-[(2-methyl-1,3-dithiolan-2-yl)-(2-sulfanylethylsulfanyl)methyl]sulfanylethanethiol
PubChem CID21015228
Molecular FormulaC9H18S6
Molecular Weight318.65 g/mol
Exact Mass317.97
IUPAC Name2-[(2-methyl-1,3-dithiolan-2-yl)-(2-sulfanylethylsulfanyl)methyl]sulfanylethanethiol
SMILESCC1(C(SCCS)SCCS)SCCS1
InChIInChI=1S/C9H18S6/c1-9(14-6-7-15-9)8(12-4-2-10)13-5-3-11/h8,10-11H,2-7H2,1H3
InChIKeyCHDBRRIVUAPULE-UHFFFAOYSA-N
XLogP3.83
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.65
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,3-dithiolan-2-yl)-(2-sulfanylethylsulfanyl)methyl]sulfanylethanethiol?
The IUPAC name of 2-[(2-methyl-1,3-dithiolan-2-yl)-(2-sulfanylethylsulfanyl)methyl]sulfanylethanethiol (CID 21015228) is 2-[(2-methyl-1,3-dithiolan-2-yl)-(2-sulfanylethylsulfanyl)methyl]sulfanylethanethiol.
What is the SMILES notation for 2-[(2-methyl-1,3-dithiolan-2-yl)-(2-sulfanylethylsulfanyl)methyl]sulfanylethanethiol?
The canonical SMILES for 2-[(2-methyl-1,3-dithiolan-2-yl)-(2-sulfanylethylsulfanyl)methyl]sulfanylethanethiol is CC1(C(SCCS)SCCS)SCCS1.
What is the InChIKey of 2-[(2-methyl-1,3-dithiolan-2-yl)-(2-sulfanylethylsulfanyl)methyl]sulfanylethanethiol?
The InChIKey is CHDBRRIVUAPULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18S6/c1-9(14-6-7-15-9)8(12-4-2-10)13-5-3-11/h8,10-11H,2-7H2,1H3.
What are the key properties of 2-[(2-methyl-1,3-dithiolan-2-yl)-(2-sulfanylethylsulfanyl)methyl]sulfanylethanethiol?
2-[(2-methyl-1,3-dithiolan-2-yl)-(2-sulfanylethylsulfanyl)methyl]sulfanylethanethiol has a molecular weight of 318.65 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1,3-dithiolan-2-yl)-(2-sulfanylethylsulfanyl)methyl]sulfanylethanethiol is sourced from PubChem (CID 21015228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).