2-(1-hydroxyethylsulfanyl)-3-(2-sulfanylethyl)cyclohexa-2,4-diene-1-thione

C10H14OS3 — CID 87903780

IUPAC2-(1-hydroxyethylsulfanyl)-3-(2-sulfanylethyl)cyclohexa-2,4-diene-1-thione
SMILESCC(O)SC1=C(CCS)C=CCC1=S
InChIInChI=1S/C10H14OS3/c1-7(11)14-10-8(5-6-12)3-2-4-9(10)13/h2-3,7,11-12H,4-6H2,1H3
InChIKeyBBIQKHLBPFSZAX-UHFFFAOYSA-N
MW246.42 g/mol
LogP2.96
Rot. Bonds4

About 2-(1-hydroxyethylsulfanyl)-3-(2-sulfanylethyl)cyclohexa-2,4-diene-1-thione

2-(1-hydroxyethylsulfanyl)-3-(2-sulfanylethyl)cyclohexa-2,4-diene-1-thione (PubChem CID 87903780) has the molecular formula C10H14OS3 and a molecular weight of 246.42 g/mol. Its IUPAC name is 2-(1-hydroxyethylsulfanyl)-3-(2-sulfanylethyl)cyclohexa-2,4-diene-1-thione.

Molecular Properties

Compound Name2-(1-hydroxyethylsulfanyl)-3-(2-sulfanylethyl)cyclohexa-2,4-diene-1-thione
PubChem CID87903780
Molecular FormulaC10H14OS3
Molecular Weight246.42 g/mol
Exact Mass246.02
IUPAC Name2-(1-hydroxyethylsulfanyl)-3-(2-sulfanylethyl)cyclohexa-2,4-diene-1-thione
SMILESCC(O)SC1=C(CCS)C=CCC1=S
InChIInChI=1S/C10H14OS3/c1-7(11)14-10-8(5-6-12)3-2-4-9(10)13/h2-3,7,11-12H,4-6H2,1H3
InChIKeyBBIQKHLBPFSZAX-UHFFFAOYSA-N
XLogP2.96
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.42
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxyethylsulfanyl)-3-(2-sulfanylethyl)cyclohexa-2,4-diene-1-thione?
The IUPAC name of 2-(1-hydroxyethylsulfanyl)-3-(2-sulfanylethyl)cyclohexa-2,4-diene-1-thione (CID 87903780) is 2-(1-hydroxyethylsulfanyl)-3-(2-sulfanylethyl)cyclohexa-2,4-diene-1-thione.
What is the SMILES notation for 2-(1-hydroxyethylsulfanyl)-3-(2-sulfanylethyl)cyclohexa-2,4-diene-1-thione?
The canonical SMILES for 2-(1-hydroxyethylsulfanyl)-3-(2-sulfanylethyl)cyclohexa-2,4-diene-1-thione is CC(O)SC1=C(CCS)C=CCC1=S.
What is the InChIKey of 2-(1-hydroxyethylsulfanyl)-3-(2-sulfanylethyl)cyclohexa-2,4-diene-1-thione?
The InChIKey is BBIQKHLBPFSZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14OS3/c1-7(11)14-10-8(5-6-12)3-2-4-9(10)13/h2-3,7,11-12H,4-6H2,1H3.
What are the key properties of 2-(1-hydroxyethylsulfanyl)-3-(2-sulfanylethyl)cyclohexa-2,4-diene-1-thione?
2-(1-hydroxyethylsulfanyl)-3-(2-sulfanylethyl)cyclohexa-2,4-diene-1-thione has a molecular weight of 246.42 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxyethylsulfanyl)-3-(2-sulfanylethyl)cyclohexa-2,4-diene-1-thione is sourced from PubChem (CID 87903780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).