2-(benzyltrisulfanyl)ethanol

C9H12OS3 — CID 3084768

IUPAC2-(benzyltrisulfanyl)ethanol
SMILESOCCSSSCc1ccccc1
InChIInChI=1S/C9H12OS3/c10-6-7-11-13-12-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeyFIVPAKSKYSKSSO-UHFFFAOYSA-N
MW232.39 g/mol
LogP3.21
Rot. Bonds6

About 2-(benzyltrisulfanyl)ethanol

2-(benzyltrisulfanyl)ethanol (PubChem CID 3084768) has the molecular formula C9H12OS3 and a molecular weight of 232.39 g/mol. Its IUPAC name is 2-(benzyltrisulfanyl)ethanol.

Molecular Properties

Compound Name2-(benzyltrisulfanyl)ethanol
PubChem CID3084768
Molecular FormulaC9H12OS3
Molecular Weight232.39 g/mol
Exact Mass232.01
IUPAC Name2-(benzyltrisulfanyl)ethanol
SMILESOCCSSSCc1ccccc1
InChIInChI=1S/C9H12OS3/c10-6-7-11-13-12-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeyFIVPAKSKYSKSSO-UHFFFAOYSA-N
XLogP3.21
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.39
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(benzyltrisulfanyl)ethanol?
The IUPAC name of 2-(benzyltrisulfanyl)ethanol (CID 3084768) is 2-(benzyltrisulfanyl)ethanol.
What is the SMILES notation for 2-(benzyltrisulfanyl)ethanol?
The canonical SMILES for 2-(benzyltrisulfanyl)ethanol is OCCSSSCc1ccccc1.
What is the InChIKey of 2-(benzyltrisulfanyl)ethanol?
The InChIKey is FIVPAKSKYSKSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12OS3/c10-6-7-11-13-12-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2.
What are the key properties of 2-(benzyltrisulfanyl)ethanol?
2-(benzyltrisulfanyl)ethanol has a molecular weight of 232.39 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzyltrisulfanyl)ethanol is sourced from PubChem (CID 3084768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).