2-[2,3,4-tris(2-sulfanylethyl)phenyl]ethanethiol;[2,4,5-tris(sulfanylmethyl)phenyl]methanethiol

C24H36S8 — CID 161243456

IUPAC2-[2,3,4-tris(2-sulfanylethyl)phenyl]ethanethiol;[2,4,5-tris(sulfanylmethyl)phenyl]methanethiol
SMILESSCCc1ccc(CCS)c(CCS)c1CCS.SCc1cc(CS)c(CS)cc1CS
InChIInChI=1S/C14H22S4.C10H14S4/c15-7-3-11-1-2-12(4-8-16)14(6-10-18)13(11)5-9-17;11-3-7-1-8(4-12)10(6-14)2-9(7)5-13/h1-2,15-18H,3-10H2;1-2,11-14H,3-6H2
InChIKeyVAHVOPGEQJRTSZ-UHFFFAOYSA-N
MW581.09 g/mol
LogP6.98
Rot. Bonds12

About 2-[2,3,4-tris(2-sulfanylethyl)phenyl]ethanethiol;[2,4,5-tris(sulfanylmethyl)phenyl]methanethiol

2-[2,3,4-tris(2-sulfanylethyl)phenyl]ethanethiol;[2,4,5-tris(sulfanylmethyl)phenyl]methanethiol (PubChem CID 161243456) has the molecular formula C24H36S8 and a molecular weight of 581.09 g/mol. Its IUPAC name is 2-[2,3,4-tris(2-sulfanylethyl)phenyl]ethanethiol;[2,4,5-tris(sulfanylmethyl)phenyl]methanethiol.

Molecular Properties

Compound Name2-[2,3,4-tris(2-sulfanylethyl)phenyl]ethanethiol;[2,4,5-tris(sulfanylmethyl)phenyl]methanethiol
PubChem CID161243456
Molecular FormulaC24H36S8
Molecular Weight581.09 g/mol
Exact Mass580.06
IUPAC Name2-[2,3,4-tris(2-sulfanylethyl)phenyl]ethanethiol;[2,4,5-tris(sulfanylmethyl)phenyl]methanethiol
SMILESSCCc1ccc(CCS)c(CCS)c1CCS.SCc1cc(CS)c(CS)cc1CS
InChIInChI=1S/C14H22S4.C10H14S4/c15-7-3-11-1-2-12(4-8-16)14(6-10-18)13(11)5-9-17;11-3-7-1-8(4-12)10(6-14)2-9(7)5-13/h1-2,15-18H,3-10H2;1-2,11-14H,3-6H2
InChIKeyVAHVOPGEQJRTSZ-UHFFFAOYSA-N
XLogP6.98
TPSA0.00 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500581.09
LogP ≤ 56.98
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,3,4-tris(2-sulfanylethyl)phenyl]ethanethiol;[2,4,5-tris(sulfanylmethyl)phenyl]methanethiol?
The IUPAC name of 2-[2,3,4-tris(2-sulfanylethyl)phenyl]ethanethiol;[2,4,5-tris(sulfanylmethyl)phenyl]methanethiol (CID 161243456) is 2-[2,3,4-tris(2-sulfanylethyl)phenyl]ethanethiol;[2,4,5-tris(sulfanylmethyl)phenyl]methanethiol.
What is the SMILES notation for 2-[2,3,4-tris(2-sulfanylethyl)phenyl]ethanethiol;[2,4,5-tris(sulfanylmethyl)phenyl]methanethiol?
The canonical SMILES for 2-[2,3,4-tris(2-sulfanylethyl)phenyl]ethanethiol;[2,4,5-tris(sulfanylmethyl)phenyl]methanethiol is SCCc1ccc(CCS)c(CCS)c1CCS.SCc1cc(CS)c(CS)cc1CS.
What is the InChIKey of 2-[2,3,4-tris(2-sulfanylethyl)phenyl]ethanethiol;[2,4,5-tris(sulfanylmethyl)phenyl]methanethiol?
The InChIKey is VAHVOPGEQJRTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22S4.C10H14S4/c15-7-3-11-1-2-12(4-8-16)14(6-10-18)13(11)5-9-17;11-3-7-1-8(4-12)10(6-14)2-9(7)5-13/h1-2,15-18H,3-10H2;1-2,11-14H,3-6H2.
What are the key properties of 2-[2,3,4-tris(2-sulfanylethyl)phenyl]ethanethiol;[2,4,5-tris(sulfanylmethyl)phenyl]methanethiol?
2-[2,3,4-tris(2-sulfanylethyl)phenyl]ethanethiol;[2,4,5-tris(sulfanylmethyl)phenyl]methanethiol has a molecular weight of 581.09 g/mol, XLogP of 6.98, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3,4-tris(2-sulfanylethyl)phenyl]ethanethiol;[2,4,5-tris(sulfanylmethyl)phenyl]methanethiol is sourced from PubChem (CID 161243456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).