6-ethenyl-1,4-dithiaspiro[4.5]dec-6-ene-8-thiol

C10H14S3 — CID 10242975

IUPAC6-ethenyl-1,4-dithiaspiro[4.5]dec-6-ene-8-thiol
SMILESC=CC1=CC(S)CCC12SCCS2
InChIInChI=1S/C10H14S3/c1-2-8-7-9(11)3-4-10(8)12-5-6-13-10/h2,7,9,11H,1,3-6H2
InChIKeyCRSSETQMSKFRJL-UHFFFAOYSA-N
MW230.42 g/mol
LogP3.37
Rot. Bonds1

About 6-ethenyl-1,4-dithiaspiro[4.5]dec-6-ene-8-thiol

6-ethenyl-1,4-dithiaspiro[4.5]dec-6-ene-8-thiol (PubChem CID 10242975) has the molecular formula C10H14S3 and a molecular weight of 230.42 g/mol. Its IUPAC name is 6-ethenyl-1,4-dithiaspiro[4.5]dec-6-ene-8-thiol.

Molecular Properties

Compound Name6-ethenyl-1,4-dithiaspiro[4.5]dec-6-ene-8-thiol
PubChem CID10242975
Molecular FormulaC10H14S3
Molecular Weight230.42 g/mol
Exact Mass230.03
IUPAC Name6-ethenyl-1,4-dithiaspiro[4.5]dec-6-ene-8-thiol
SMILESC=CC1=CC(S)CCC12SCCS2
InChIInChI=1S/C10H14S3/c1-2-8-7-9(11)3-4-10(8)12-5-6-13-10/h2,7,9,11H,1,3-6H2
InChIKeyCRSSETQMSKFRJL-UHFFFAOYSA-N
XLogP3.37
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.42
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 6-ethenyl-1,4-dithiaspiro[4.5]dec-6-ene-8-thiol?
The IUPAC name of 6-ethenyl-1,4-dithiaspiro[4.5]dec-6-ene-8-thiol (CID 10242975) is 6-ethenyl-1,4-dithiaspiro[4.5]dec-6-ene-8-thiol.
What is the SMILES notation for 6-ethenyl-1,4-dithiaspiro[4.5]dec-6-ene-8-thiol?
The canonical SMILES for 6-ethenyl-1,4-dithiaspiro[4.5]dec-6-ene-8-thiol is C=CC1=CC(S)CCC12SCCS2.
What is the InChIKey of 6-ethenyl-1,4-dithiaspiro[4.5]dec-6-ene-8-thiol?
The InChIKey is CRSSETQMSKFRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14S3/c1-2-8-7-9(11)3-4-10(8)12-5-6-13-10/h2,7,9,11H,1,3-6H2.
What are the key properties of 6-ethenyl-1,4-dithiaspiro[4.5]dec-6-ene-8-thiol?
6-ethenyl-1,4-dithiaspiro[4.5]dec-6-ene-8-thiol has a molecular weight of 230.42 g/mol, XLogP of 3.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethenyl-1,4-dithiaspiro[4.5]dec-6-ene-8-thiol is sourced from PubChem (CID 10242975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).