4-(sulfanylmethyl)pentane-1,1,5-trithiol

C6H14S4 — CID 90803732

IUPAC4-(sulfanylmethyl)pentane-1,1,5-trithiol
SMILESSCC(CS)CCC(S)S
InChIInChI=1S/C6H14S4/c7-3-5(4-8)1-2-6(9)10/h5-10H,1-4H2
InChIKeyOXQUYLZBGPWIGB-UHFFFAOYSA-N
MW214.45 g/mol
LogP2.43
Rot. Bonds5

About 4-(sulfanylmethyl)pentane-1,1,5-trithiol

4-(sulfanylmethyl)pentane-1,1,5-trithiol (PubChem CID 90803732) has the molecular formula C6H14S4 and a molecular weight of 214.45 g/mol. Its IUPAC name is 4-(sulfanylmethyl)pentane-1,1,5-trithiol.

Molecular Properties

Compound Name4-(sulfanylmethyl)pentane-1,1,5-trithiol
PubChem CID90803732
Molecular FormulaC6H14S4
Molecular Weight214.45 g/mol
Exact Mass214.00
IUPAC Name4-(sulfanylmethyl)pentane-1,1,5-trithiol
SMILESSCC(CS)CCC(S)S
InChIInChI=1S/C6H14S4/c7-3-5(4-8)1-2-6(9)10/h5-10H,1-4H2
InChIKeyOXQUYLZBGPWIGB-UHFFFAOYSA-N
XLogP2.43
TPSA0.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.45
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 4-(sulfanylmethyl)pentane-1,1,5-trithiol?
The IUPAC name of 4-(sulfanylmethyl)pentane-1,1,5-trithiol (CID 90803732) is 4-(sulfanylmethyl)pentane-1,1,5-trithiol.
What is the SMILES notation for 4-(sulfanylmethyl)pentane-1,1,5-trithiol?
The canonical SMILES for 4-(sulfanylmethyl)pentane-1,1,5-trithiol is SCC(CS)CCC(S)S.
What is the InChIKey of 4-(sulfanylmethyl)pentane-1,1,5-trithiol?
The InChIKey is OXQUYLZBGPWIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14S4/c7-3-5(4-8)1-2-6(9)10/h5-10H,1-4H2.
What are the key properties of 4-(sulfanylmethyl)pentane-1,1,5-trithiol?
4-(sulfanylmethyl)pentane-1,1,5-trithiol has a molecular weight of 214.45 g/mol, XLogP of 2.43, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(sulfanylmethyl)pentane-1,1,5-trithiol is sourced from PubChem (CID 90803732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).