1,3,5-trithian-2-ylmethanetrithiol

C4H8S6 — CID 22238736

IUPAC1,3,5-trithian-2-ylmethanetrithiol
SMILESSC(S)(S)C1SCSCS1
InChIInChI=1S/C4H8S6/c5-4(6,7)3-9-1-8-2-10-3/h3,5-7H,1-2H2
InChIKeyHUHSIWYRMGHZKJ-UHFFFAOYSA-N
MW248.51 g/mol
LogP2.88
Rot. Bonds1

About 1,3,5-trithian-2-ylmethanetrithiol

1,3,5-trithian-2-ylmethanetrithiol (PubChem CID 22238736) has the molecular formula C4H8S6 and a molecular weight of 248.51 g/mol. Its IUPAC name is 1,3,5-trithian-2-ylmethanetrithiol.

Molecular Properties

Compound Name1,3,5-trithian-2-ylmethanetrithiol
PubChem CID22238736
Molecular FormulaC4H8S6
Molecular Weight248.51 g/mol
Exact Mass247.90
IUPAC Name1,3,5-trithian-2-ylmethanetrithiol
SMILESSC(S)(S)C1SCSCS1
InChIInChI=1S/C4H8S6/c5-4(6,7)3-9-1-8-2-10-3/h3,5-7H,1-2H2
InChIKeyHUHSIWYRMGHZKJ-UHFFFAOYSA-N
XLogP2.88
TPSA0.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.51
LogP ≤ 52.88
H-Bond Donors ≤ 53
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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Related Compounds

1-(1,3,5-trithian-2-yl)ethanethiol
CID 174398696
1,3-dithietan-2-yl-(1,3-dithiolan-2-yl)-(sulfanylmethylsulfanyl)methanethiol
CID 91380256
CID 88716681
CID 88716681
1,3,5,7-tetrathiocane-2-carboxylic acid
CID 1384497
1-(1,3,5-trithian-2-yl)ethanol
CID 22891749
1,3,5,7-tetrathiocane-2-carboxylate
CID 5046220
1,3-dithiolan-4-amine
CID 87304051
2-tetradecyl-1,3,5-trithiane
CID 154127290
(4R)-4-methyl-1,3-dithiane
CID 101261915
thiane-3,5-diamine
CID 156770129
1,3,5-trithiane-2,4-dithiol
CID 22238759
N-(2-cyclohexylethyl)-2-methylbutane-1,4-diamine
CID 115202800

Frequently Asked Questions

What is the IUPAC name of 1,3,5-trithian-2-ylmethanetrithiol?
The IUPAC name of 1,3,5-trithian-2-ylmethanetrithiol (CID 22238736) is 1,3,5-trithian-2-ylmethanetrithiol.
What is the SMILES notation for 1,3,5-trithian-2-ylmethanetrithiol?
The canonical SMILES for 1,3,5-trithian-2-ylmethanetrithiol is SC(S)(S)C1SCSCS1.
What is the InChIKey of 1,3,5-trithian-2-ylmethanetrithiol?
The InChIKey is HUHSIWYRMGHZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8S6/c5-4(6,7)3-9-1-8-2-10-3/h3,5-7H,1-2H2.
What are the key properties of 1,3,5-trithian-2-ylmethanetrithiol?
1,3,5-trithian-2-ylmethanetrithiol has a molecular weight of 248.51 g/mol, XLogP of 2.88, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trithian-2-ylmethanetrithiol is sourced from PubChem (CID 22238736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).