[2-(2-sulfanylethylsulfanylmethyl)thian-4-yl]methanedithiol

C9H18S5 — CID 175489740

IUPAC[2-(2-sulfanylethylsulfanylmethyl)thian-4-yl]methanedithiol
SMILESSCCSCC1CC(C(S)S)CCS1
InChIInChI=1S/C9H18S5/c10-2-4-13-6-8-5-7(9(11)12)1-3-14-8/h7-12H,1-6H2
InChIKeyMQEHZZSARFSHSB-UHFFFAOYSA-N
MW286.58 g/mol
LogP3.35
Rot. Bonds5

About [2-(2-sulfanylethylsulfanylmethyl)thian-4-yl]methanedithiol

[2-(2-sulfanylethylsulfanylmethyl)thian-4-yl]methanedithiol (PubChem CID 175489740) has the molecular formula C9H18S5 and a molecular weight of 286.58 g/mol. Its IUPAC name is [2-(2-sulfanylethylsulfanylmethyl)thian-4-yl]methanedithiol.

Molecular Properties

Compound Name[2-(2-sulfanylethylsulfanylmethyl)thian-4-yl]methanedithiol
PubChem CID175489740
Molecular FormulaC9H18S5
Molecular Weight286.58 g/mol
Exact Mass286.00
IUPAC Name[2-(2-sulfanylethylsulfanylmethyl)thian-4-yl]methanedithiol
SMILESSCCSCC1CC(C(S)S)CCS1
InChIInChI=1S/C9H18S5/c10-2-4-13-6-8-5-7(9(11)12)1-3-14-8/h7-12H,1-6H2
InChIKeyMQEHZZSARFSHSB-UHFFFAOYSA-N
XLogP3.35
TPSA0.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.58
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-sulfanylethylsulfanylmethyl)thian-4-yl]methanedithiol?
The IUPAC name of [2-(2-sulfanylethylsulfanylmethyl)thian-4-yl]methanedithiol (CID 175489740) is [2-(2-sulfanylethylsulfanylmethyl)thian-4-yl]methanedithiol.
What is the SMILES notation for [2-(2-sulfanylethylsulfanylmethyl)thian-4-yl]methanedithiol?
The canonical SMILES for [2-(2-sulfanylethylsulfanylmethyl)thian-4-yl]methanedithiol is SCCSCC1CC(C(S)S)CCS1.
What is the InChIKey of [2-(2-sulfanylethylsulfanylmethyl)thian-4-yl]methanedithiol?
The InChIKey is MQEHZZSARFSHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18S5/c10-2-4-13-6-8-5-7(9(11)12)1-3-14-8/h7-12H,1-6H2.
What are the key properties of [2-(2-sulfanylethylsulfanylmethyl)thian-4-yl]methanedithiol?
[2-(2-sulfanylethylsulfanylmethyl)thian-4-yl]methanedithiol has a molecular weight of 286.58 g/mol, XLogP of 3.35, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-sulfanylethylsulfanylmethyl)thian-4-yl]methanedithiol is sourced from PubChem (CID 175489740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).