1-[3,3,5-tris(2-sulfanylpropylsulfanyl)pentylsulfanyl]propane-2-thiol

C17H36S8 — CID 90900971

IUPAC1-[3,3,5-tris(2-sulfanylpropylsulfanyl)pentylsulfanyl]propane-2-thiol
SMILESCC(S)CSCCC(CCSCC(C)S)(SCC(C)S)SCC(C)S
InChIInChI=1S/C17H36S8/c1-13(18)9-22-7-5-17(24-11-15(3)20,25-12-16(4)21)6-8-23-10-14(2)19/h13-16,18-21H,5-12H2,1-4H3
InChIKeyZELAUSPCESKJRC-UHFFFAOYSA-N
MW497.01 g/mol
LogP6.67
Rot. Bonds16

About 1-[3,3,5-tris(2-sulfanylpropylsulfanyl)pentylsulfanyl]propane-2-thiol

1-[3,3,5-tris(2-sulfanylpropylsulfanyl)pentylsulfanyl]propane-2-thiol (PubChem CID 90900971) has the molecular formula C17H36S8 and a molecular weight of 497.01 g/mol. Its IUPAC name is 1-[3,3,5-tris(2-sulfanylpropylsulfanyl)pentylsulfanyl]propane-2-thiol.

Molecular Properties

Compound Name1-[3,3,5-tris(2-sulfanylpropylsulfanyl)pentylsulfanyl]propane-2-thiol
PubChem CID90900971
Molecular FormulaC17H36S8
Molecular Weight497.01 g/mol
Exact Mass496.06
IUPAC Name1-[3,3,5-tris(2-sulfanylpropylsulfanyl)pentylsulfanyl]propane-2-thiol
SMILESCC(S)CSCCC(CCSCC(C)S)(SCC(C)S)SCC(C)S
InChIInChI=1S/C17H36S8/c1-13(18)9-22-7-5-17(24-11-15(3)20,25-12-16(4)21)6-8-23-10-14(2)19/h13-16,18-21H,5-12H2,1-4H3
InChIKeyZELAUSPCESKJRC-UHFFFAOYSA-N
XLogP6.67
TPSA0.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.01
LogP ≤ 56.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-[3,3,5-tris(2-sulfanylpropylsulfanyl)pentylsulfanyl]propane-2-thiol?
The IUPAC name of 1-[3,3,5-tris(2-sulfanylpropylsulfanyl)pentylsulfanyl]propane-2-thiol (CID 90900971) is 1-[3,3,5-tris(2-sulfanylpropylsulfanyl)pentylsulfanyl]propane-2-thiol.
What is the SMILES notation for 1-[3,3,5-tris(2-sulfanylpropylsulfanyl)pentylsulfanyl]propane-2-thiol?
The canonical SMILES for 1-[3,3,5-tris(2-sulfanylpropylsulfanyl)pentylsulfanyl]propane-2-thiol is CC(S)CSCCC(CCSCC(C)S)(SCC(C)S)SCC(C)S.
What is the InChIKey of 1-[3,3,5-tris(2-sulfanylpropylsulfanyl)pentylsulfanyl]propane-2-thiol?
The InChIKey is ZELAUSPCESKJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36S8/c1-13(18)9-22-7-5-17(24-11-15(3)20,25-12-16(4)21)6-8-23-10-14(2)19/h13-16,18-21H,5-12H2,1-4H3.
What are the key properties of 1-[3,3,5-tris(2-sulfanylpropylsulfanyl)pentylsulfanyl]propane-2-thiol?
1-[3,3,5-tris(2-sulfanylpropylsulfanyl)pentylsulfanyl]propane-2-thiol has a molecular weight of 497.01 g/mol, XLogP of 6.67, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3,5-tris(2-sulfanylpropylsulfanyl)pentylsulfanyl]propane-2-thiol is sourced from PubChem (CID 90900971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).