1-[2,3-bis(1-sulfanylethylsulfanyl)propylsulfanyl]ethanethiol

C9H20S6 — CID 87111018

IUPAC1-[2,3-bis(1-sulfanylethylsulfanyl)propylsulfanyl]ethanethiol
SMILESCC(S)SCC(CSC(C)S)SC(C)S
InChIInChI=1S/C9H20S6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h6-12H,4-5H2,1-3H3
InChIKeyGYZXFWQCFPWWSJ-UHFFFAOYSA-N
MW320.66 g/mol
LogP4.38
Rot. Bonds8

About 1-[2,3-bis(1-sulfanylethylsulfanyl)propylsulfanyl]ethanethiol

1-[2,3-bis(1-sulfanylethylsulfanyl)propylsulfanyl]ethanethiol (PubChem CID 87111018) has the molecular formula C9H20S6 and a molecular weight of 320.66 g/mol. Its IUPAC name is 1-[2,3-bis(1-sulfanylethylsulfanyl)propylsulfanyl]ethanethiol.

Molecular Properties

Compound Name1-[2,3-bis(1-sulfanylethylsulfanyl)propylsulfanyl]ethanethiol
PubChem CID87111018
Molecular FormulaC9H20S6
Molecular Weight320.66 g/mol
Exact Mass319.99
IUPAC Name1-[2,3-bis(1-sulfanylethylsulfanyl)propylsulfanyl]ethanethiol
SMILESCC(S)SCC(CSC(C)S)SC(C)S
InChIInChI=1S/C9H20S6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h6-12H,4-5H2,1-3H3
InChIKeyGYZXFWQCFPWWSJ-UHFFFAOYSA-N
XLogP4.38
TPSA0.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.66
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 1-[2,3-bis(1-sulfanylethylsulfanyl)propylsulfanyl]ethanethiol?
The IUPAC name of 1-[2,3-bis(1-sulfanylethylsulfanyl)propylsulfanyl]ethanethiol (CID 87111018) is 1-[2,3-bis(1-sulfanylethylsulfanyl)propylsulfanyl]ethanethiol.
What is the SMILES notation for 1-[2,3-bis(1-sulfanylethylsulfanyl)propylsulfanyl]ethanethiol?
The canonical SMILES for 1-[2,3-bis(1-sulfanylethylsulfanyl)propylsulfanyl]ethanethiol is CC(S)SCC(CSC(C)S)SC(C)S.
What is the InChIKey of 1-[2,3-bis(1-sulfanylethylsulfanyl)propylsulfanyl]ethanethiol?
The InChIKey is GYZXFWQCFPWWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20S6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h6-12H,4-5H2,1-3H3.
What are the key properties of 1-[2,3-bis(1-sulfanylethylsulfanyl)propylsulfanyl]ethanethiol?
1-[2,3-bis(1-sulfanylethylsulfanyl)propylsulfanyl]ethanethiol has a molecular weight of 320.66 g/mol, XLogP of 4.38, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-bis(1-sulfanylethylsulfanyl)propylsulfanyl]ethanethiol is sourced from PubChem (CID 87111018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).