2-dodecyl-3-sulfanylcycloprop-2-ene-1-thione

C15H26S2 — CID 59755461

IUPAC2-dodecyl-3-sulfanylcycloprop-2-ene-1-thione
SMILESCCCCCCCCCCCCc1c(S)c1=S
InChIInChI=1S/C15H26S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(16)15(13)17/h16H,2-12H2,1H3
InChIKeyXIXYTPYPFCLRID-UHFFFAOYSA-N
MW270.51 g/mol
LogP6.04
Rot. Bonds11

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

2-dodecyl-3-sulfanylcycloprop-2-ene-1-thione (PubChem CID 59755461) has the molecular formula C15H26S2 and a molecular weight of 270.51 g/mol. Its IUPAC name is 2-dodecyl-3-sulfanylcycloprop-2-ene-1-thione.

Molecular Properties

Compound Name2-dodecyl-3-sulfanylcycloprop-2-ene-1-thione
PubChem CID59755461
Molecular FormulaC15H26S2
Molecular Weight270.51 g/mol
Exact Mass270.15
IUPAC Name2-dodecyl-3-sulfanylcycloprop-2-ene-1-thione
SMILESCCCCCCCCCCCCc1c(S)c1=S
InChIInChI=1S/C15H26S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(16)15(13)17/h16H,2-12H2,1H3
InChIKeyXIXYTPYPFCLRID-UHFFFAOYSA-N
XLogP6.04
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.51
LogP ≤ 56.04
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-dodecyl-3-sulfanylcycloprop-2-ene-1-thione?
The IUPAC name of 2-dodecyl-3-sulfanylcycloprop-2-ene-1-thione (CID 59755461) is 2-dodecyl-3-sulfanylcycloprop-2-ene-1-thione.
What is the SMILES notation for 2-dodecyl-3-sulfanylcycloprop-2-ene-1-thione?
The canonical SMILES for 2-dodecyl-3-sulfanylcycloprop-2-ene-1-thione is CCCCCCCCCCCCc1c(S)c1=S.
What is the InChIKey of 2-dodecyl-3-sulfanylcycloprop-2-ene-1-thione?
The InChIKey is XIXYTPYPFCLRID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(16)15(13)17/h16H,2-12H2,1H3.
What are the key properties of 2-dodecyl-3-sulfanylcycloprop-2-ene-1-thione?
2-dodecyl-3-sulfanylcycloprop-2-ene-1-thione has a molecular weight of 270.51 g/mol, XLogP of 6.04, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyl-3-sulfanylcycloprop-2-ene-1-thione is sourced from PubChem (CID 59755461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).