1,3-dithietan-2-yl-(1,3-dithiolan-2-yl)-(sulfanylmethylsulfanyl)methanethiol

C7H12S7 — CID 91380256

IUPAC1,3-dithietan-2-yl-(1,3-dithiolan-2-yl)-(sulfanylmethylsulfanyl)methanethiol
SMILESSCSC(S)(C1SCCS1)C1SCS1
InChIInChI=1S/C7H12S7/c8-3-14-7(9,6-12-4-13-6)5-10-1-2-11-5/h5-6,8-9H,1-4H2
InChIKeyBIZFXFAEUKUZBZ-UHFFFAOYSA-N
MW320.64 g/mol
LogP3.80
Rot. Bonds4

About 1,3-dithietan-2-yl-(1,3-dithiolan-2-yl)-(sulfanylmethylsulfanyl)methanethiol

1,3-dithietan-2-yl-(1,3-dithiolan-2-yl)-(sulfanylmethylsulfanyl)methanethiol (PubChem CID 91380256) has the molecular formula C7H12S7 and a molecular weight of 320.64 g/mol. Its IUPAC name is 1,3-dithietan-2-yl-(1,3-dithiolan-2-yl)-(sulfanylmethylsulfanyl)methanethiol.

Molecular Properties

Compound Name1,3-dithietan-2-yl-(1,3-dithiolan-2-yl)-(sulfanylmethylsulfanyl)methanethiol
PubChem CID91380256
Molecular FormulaC7H12S7
Molecular Weight320.64 g/mol
Exact Mass319.90
IUPAC Name1,3-dithietan-2-yl-(1,3-dithiolan-2-yl)-(sulfanylmethylsulfanyl)methanethiol
SMILESSCSC(S)(C1SCCS1)C1SCS1
InChIInChI=1S/C7H12S7/c8-3-14-7(9,6-12-4-13-6)5-10-1-2-11-5/h5-6,8-9H,1-4H2
InChIKeyBIZFXFAEUKUZBZ-UHFFFAOYSA-N
XLogP3.80
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.64
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Related Compounds

1,3,5-trithian-2-ylmethanetrithiol
CID 22238736
[3-(sulfanylmethyl)-1,4-dithian-2-yl]methanethiol
CID 87773315
2-[2-(1,3-dithiolan-2-yl)ethyl]-1,3-dithiolane
CID 13199381
1,4-dithiane-2,3-dithiol
CID 71416068
ethane;2-methyl-1,3-dithiolane
CID 142062825
5-[4-(2-sulfanylethyl)piperidin-1-yl]pentane-1-thiol
CID 139775107
1-(2-thiomorpholin-4-ylethyl)pyrrolidin-3-amine
CID 103815407
2-[[5-[2-sulfanyl-1-(trisulfanyl)ethyl]sulfanyl-1,3-dithiolan-4-yl]sulfanyl]-2-(trisulfanyl)ethanethiol
CID 140519138
2-[[sulfanyl-bis(sulfanylmethylsulfanyl)methyl]-bis(sulfanylmethylsulfanyl)-λ4-sulfanyl]-2-(sulfanylmethylsulfanyl)ethanethiol
CID 158925849
1,3,5-trithiane-2,4-dithiol
CID 22238759
[6-(sulfanylmethylsulfanyl)-4H-1,3-dithiin-4-yl]sulfanylmethanethiol
CID 172702110
2-(1,4-dithian-2-yl)-1-(2,4,6-trimethylpiperazin-1-yl)ethanone
CID 84590447

Frequently Asked Questions

What is the IUPAC name of 1,3-dithietan-2-yl-(1,3-dithiolan-2-yl)-(sulfanylmethylsulfanyl)methanethiol?
The IUPAC name of 1,3-dithietan-2-yl-(1,3-dithiolan-2-yl)-(sulfanylmethylsulfanyl)methanethiol (CID 91380256) is 1,3-dithietan-2-yl-(1,3-dithiolan-2-yl)-(sulfanylmethylsulfanyl)methanethiol.
What is the SMILES notation for 1,3-dithietan-2-yl-(1,3-dithiolan-2-yl)-(sulfanylmethylsulfanyl)methanethiol?
The canonical SMILES for 1,3-dithietan-2-yl-(1,3-dithiolan-2-yl)-(sulfanylmethylsulfanyl)methanethiol is SCSC(S)(C1SCCS1)C1SCS1.
What is the InChIKey of 1,3-dithietan-2-yl-(1,3-dithiolan-2-yl)-(sulfanylmethylsulfanyl)methanethiol?
The InChIKey is BIZFXFAEUKUZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12S7/c8-3-14-7(9,6-12-4-13-6)5-10-1-2-11-5/h5-6,8-9H,1-4H2.
What are the key properties of 1,3-dithietan-2-yl-(1,3-dithiolan-2-yl)-(sulfanylmethylsulfanyl)methanethiol?
1,3-dithietan-2-yl-(1,3-dithiolan-2-yl)-(sulfanylmethylsulfanyl)methanethiol has a molecular weight of 320.64 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dithietan-2-yl-(1,3-dithiolan-2-yl)-(sulfanylmethylsulfanyl)methanethiol is sourced from PubChem (CID 91380256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).