1-[2-(1-sulfanylpropylsulfanyl)ethylsulfanyl]propane-1-thiol

C8H18S4 — CID 22461974

IUPAC1-[2-(1-sulfanylpropylsulfanyl)ethylsulfanyl]propane-1-thiol
SMILESCCC(S)SCCSC(S)CC
InChIInChI=1S/C8H18S4/c1-3-7(9)11-5-6-12-8(10)4-2/h7-10H,3-6H2,1-2H3
InChIKeyYMUAHOGYQLEUKQ-UHFFFAOYSA-N
MW242.50 g/mol
LogP3.78
Rot. Bonds7

About 1-[2-(1-sulfanylpropylsulfanyl)ethylsulfanyl]propane-1-thiol

1-[2-(1-sulfanylpropylsulfanyl)ethylsulfanyl]propane-1-thiol (PubChem CID 22461974) has the molecular formula C8H18S4 and a molecular weight of 242.50 g/mol. Its IUPAC name is 1-[2-(1-sulfanylpropylsulfanyl)ethylsulfanyl]propane-1-thiol.

Molecular Properties

Compound Name1-[2-(1-sulfanylpropylsulfanyl)ethylsulfanyl]propane-1-thiol
PubChem CID22461974
Molecular FormulaC8H18S4
Molecular Weight242.50 g/mol
Exact Mass242.03
IUPAC Name1-[2-(1-sulfanylpropylsulfanyl)ethylsulfanyl]propane-1-thiol
SMILESCCC(S)SCCSC(S)CC
InChIInChI=1S/C8H18S4/c1-3-7(9)11-5-6-12-8(10)4-2/h7-10H,3-6H2,1-2H3
InChIKeyYMUAHOGYQLEUKQ-UHFFFAOYSA-N
XLogP3.78
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.50
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-[2-(1-sulfanylpropylsulfanyl)ethylsulfanyl]propane-1-thiol?
The IUPAC name of 1-[2-(1-sulfanylpropylsulfanyl)ethylsulfanyl]propane-1-thiol (CID 22461974) is 1-[2-(1-sulfanylpropylsulfanyl)ethylsulfanyl]propane-1-thiol.
What is the SMILES notation for 1-[2-(1-sulfanylpropylsulfanyl)ethylsulfanyl]propane-1-thiol?
The canonical SMILES for 1-[2-(1-sulfanylpropylsulfanyl)ethylsulfanyl]propane-1-thiol is CCC(S)SCCSC(S)CC.
What is the InChIKey of 1-[2-(1-sulfanylpropylsulfanyl)ethylsulfanyl]propane-1-thiol?
The InChIKey is YMUAHOGYQLEUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18S4/c1-3-7(9)11-5-6-12-8(10)4-2/h7-10H,3-6H2,1-2H3.
What are the key properties of 1-[2-(1-sulfanylpropylsulfanyl)ethylsulfanyl]propane-1-thiol?
1-[2-(1-sulfanylpropylsulfanyl)ethylsulfanyl]propane-1-thiol has a molecular weight of 242.50 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-sulfanylpropylsulfanyl)ethylsulfanyl]propane-1-thiol is sourced from PubChem (CID 22461974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).