2-decyl-3-sulfanylcycloprop-2-ene-1-thione

C13H22S2 — CID 59755488

IUPAC2-decyl-3-sulfanylcycloprop-2-ene-1-thione
SMILESCCCCCCCCCCc1c(S)c1=S
InChIInChI=1S/C13H22S2/c1-2-3-4-5-6-7-8-9-10-11-12(14)13(11)15/h14H,2-10H2,1H3
InChIKeyLPAMMFXKCDJLDP-UHFFFAOYSA-N
MW242.45 g/mol
LogP5.26
Rot. Bonds9

About 2-decyl-3-sulfanylcycloprop-2-ene-1-thione

2-decyl-3-sulfanylcycloprop-2-ene-1-thione (PubChem CID 59755488) has the molecular formula C13H22S2 and a molecular weight of 242.45 g/mol. Its IUPAC name is 2-decyl-3-sulfanylcycloprop-2-ene-1-thione.

Molecular Properties

Compound Name2-decyl-3-sulfanylcycloprop-2-ene-1-thione
PubChem CID59755488
Molecular FormulaC13H22S2
Molecular Weight242.45 g/mol
Exact Mass242.12
IUPAC Name2-decyl-3-sulfanylcycloprop-2-ene-1-thione
SMILESCCCCCCCCCCc1c(S)c1=S
InChIInChI=1S/C13H22S2/c1-2-3-4-5-6-7-8-9-10-11-12(14)13(11)15/h14H,2-10H2,1H3
InChIKeyLPAMMFXKCDJLDP-UHFFFAOYSA-N
XLogP5.26
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500242.45
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-decyl-3-sulfanylcycloprop-2-ene-1-thione?
The IUPAC name of 2-decyl-3-sulfanylcycloprop-2-ene-1-thione (CID 59755488) is 2-decyl-3-sulfanylcycloprop-2-ene-1-thione.
What is the SMILES notation for 2-decyl-3-sulfanylcycloprop-2-ene-1-thione?
The canonical SMILES for 2-decyl-3-sulfanylcycloprop-2-ene-1-thione is CCCCCCCCCCc1c(S)c1=S.
What is the InChIKey of 2-decyl-3-sulfanylcycloprop-2-ene-1-thione?
The InChIKey is LPAMMFXKCDJLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22S2/c1-2-3-4-5-6-7-8-9-10-11-12(14)13(11)15/h14H,2-10H2,1H3.
What are the key properties of 2-decyl-3-sulfanylcycloprop-2-ene-1-thione?
2-decyl-3-sulfanylcycloprop-2-ene-1-thione has a molecular weight of 242.45 g/mol, XLogP of 5.26, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decyl-3-sulfanylcycloprop-2-ene-1-thione is sourced from PubChem (CID 59755488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).