[5-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanylmethylsulfanyl]-1,3-dithiolan-4-yl]sulfanylmethanethiol

C10H20S12 — CID 23069324

IUPAC[5-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanylmethylsulfanyl]-1,3-dithiolan-4-yl]sulfanylmethanethiol
SMILESSCSC(SCS)C(SCS)SCSC1SCSC1SCS
InChIInChI=1S/C10H20S12/c11-1-15-7(16-2-12)8(17-3-13)19-5-21-10-9(18-4-14)20-6-22-10/h7-14H,1-6H2
InChIKeyKYAJYRDCBUNEFT-UHFFFAOYSA-N
MW525.07 g/mol
LogP6.63
Rot. Bonds13

About [5-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanylmethylsulfanyl]-1,3-dithiolan-4-yl]sulfanylmethanethiol

[5-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanylmethylsulfanyl]-1,3-dithiolan-4-yl]sulfanylmethanethiol (PubChem CID 23069324) has the molecular formula C10H20S12 and a molecular weight of 525.07 g/mol. Its IUPAC name is [5-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanylmethylsulfanyl]-1,3-dithiolan-4-yl]sulfanylmethanethiol.

Molecular Properties

Compound Name[5-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanylmethylsulfanyl]-1,3-dithiolan-4-yl]sulfanylmethanethiol
PubChem CID23069324
Molecular FormulaC10H20S12
Molecular Weight525.07 g/mol
Exact Mass523.82
IUPAC Name[5-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanylmethylsulfanyl]-1,3-dithiolan-4-yl]sulfanylmethanethiol
SMILESSCSC(SCS)C(SCS)SCSC1SCSC1SCS
InChIInChI=1S/C10H20S12/c11-1-15-7(16-2-12)8(17-3-13)19-5-21-10-9(18-4-14)20-6-22-10/h7-14H,1-6H2
InChIKeyKYAJYRDCBUNEFT-UHFFFAOYSA-N
XLogP6.63
TPSA0.00 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500525.07
LogP ≤ 56.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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 [5-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanylmethylsulfanyl]-1,3-dithiolan-4-yl]sulfanylmethanethiol?
The IUPAC name of [5-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanylmethylsulfanyl]-1,3-dithiolan-4-yl]sulfanylmethanethiol (CID 23069324) is [5-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanylmethylsulfanyl]-1,3-dithiolan-4-yl]sulfanylmethanethiol.
What is the SMILES notation for [5-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanylmethylsulfanyl]-1,3-dithiolan-4-yl]sulfanylmethanethiol?
The canonical SMILES for [5-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanylmethylsulfanyl]-1,3-dithiolan-4-yl]sulfanylmethanethiol is SCSC(SCS)C(SCS)SCSC1SCSC1SCS.
What is the InChIKey of [5-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanylmethylsulfanyl]-1,3-dithiolan-4-yl]sulfanylmethanethiol?
The InChIKey is KYAJYRDCBUNEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20S12/c11-1-15-7(16-2-12)8(17-3-13)19-5-21-10-9(18-4-14)20-6-22-10/h7-14H,1-6H2.
What are the key properties of [5-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanylmethylsulfanyl]-1,3-dithiolan-4-yl]sulfanylmethanethiol?
[5-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanylmethylsulfanyl]-1,3-dithiolan-4-yl]sulfanylmethanethiol has a molecular weight of 525.07 g/mol, XLogP of 6.63, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanylmethylsulfanyl]-1,3-dithiolan-4-yl]sulfanylmethanethiol is sourced from PubChem (CID 23069324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).