pentane-1,1,2,3-tetrathiol

C5H12S4 — CID 175001525

IUPACpentane-1,1,2,3-tetrathiol
SMILESCCC(S)C(S)C(S)S
InChIInChI=1S/C5H12S4/c1-2-3(6)4(7)5(8)9/h3-9H,2H2,1H3
InChIKeyMCMUAOILUJVTMX-UHFFFAOYSA-N
MW200.42 g/mol
LogP2.18
Rot. Bonds3

About pentane-1,1,2,3-tetrathiol

pentane-1,1,2,3-tetrathiol (PubChem CID 175001525) has the molecular formula C5H12S4 and a molecular weight of 200.42 g/mol. Its IUPAC name is pentane-1,1,2,3-tetrathiol.

Molecular Properties

Compound Namepentane-1,1,2,3-tetrathiol
PubChem CID175001525
Molecular FormulaC5H12S4
Molecular Weight200.42 g/mol
Exact Mass199.98
IUPAC Namepentane-1,1,2,3-tetrathiol
SMILESCCC(S)C(S)C(S)S
InChIInChI=1S/C5H12S4/c1-2-3(6)4(7)5(8)9/h3-9H,2H2,1H3
InChIKeyMCMUAOILUJVTMX-UHFFFAOYSA-N
XLogP2.18
TPSA0.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.42
LogP ≤ 52.18
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 pentane-1,1,2,3-tetrathiol?
The IUPAC name of pentane-1,1,2,3-tetrathiol (CID 175001525) is pentane-1,1,2,3-tetrathiol.
What is the SMILES notation for pentane-1,1,2,3-tetrathiol?
The canonical SMILES for pentane-1,1,2,3-tetrathiol is CCC(S)C(S)C(S)S.
What is the InChIKey of pentane-1,1,2,3-tetrathiol?
The InChIKey is MCMUAOILUJVTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12S4/c1-2-3(6)4(7)5(8)9/h3-9H,2H2,1H3.
What are the key properties of pentane-1,1,2,3-tetrathiol?
pentane-1,1,2,3-tetrathiol has a molecular weight of 200.42 g/mol, XLogP of 2.18, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentane-1,1,2,3-tetrathiol is sourced from PubChem (CID 175001525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).