3-dodecyl-4-sulfanylcyclobut-3-ene-1,2-dithione

C16H26S3 — CID 59755481

IUPAC3-dodecyl-4-sulfanylcyclobut-3-ene-1,2-dithione
SMILESCCCCCCCCCCCCc1c(S)c(=S)c1=S
InChIInChI=1S/C16H26S3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(17)16(19)15(13)18/h17H,2-12H2,1H3
InChIKeySPAGWZLOSSOLEN-UHFFFAOYSA-N
MW314.59 g/mol
LogP6.77
Rot. Bonds11

About 3-dodecyl-4-sulfanylcyclobut-3-ene-1,2-dithione

3-dodecyl-4-sulfanylcyclobut-3-ene-1,2-dithione (PubChem CID 59755481) has the molecular formula C16H26S3 and a molecular weight of 314.59 g/mol. Its IUPAC name is 3-dodecyl-4-sulfanylcyclobut-3-ene-1,2-dithione.

Molecular Properties

Compound Name3-dodecyl-4-sulfanylcyclobut-3-ene-1,2-dithione
PubChem CID59755481
Molecular FormulaC16H26S3
Molecular Weight314.59 g/mol
Exact Mass314.12
IUPAC Name3-dodecyl-4-sulfanylcyclobut-3-ene-1,2-dithione
SMILESCCCCCCCCCCCCc1c(S)c(=S)c1=S
InChIInChI=1S/C16H26S3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(17)16(19)15(13)18/h17H,2-12H2,1H3
InChIKeySPAGWZLOSSOLEN-UHFFFAOYSA-N
XLogP6.77
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.59
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

Analyze 3-dodecyl-4-sulfanylcyclobut-3-ene-1,2-dithione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-dodecyl-4-sulfanylcyclobut-3-ene-1,2-dithione?
The IUPAC name of 3-dodecyl-4-sulfanylcyclobut-3-ene-1,2-dithione (CID 59755481) is 3-dodecyl-4-sulfanylcyclobut-3-ene-1,2-dithione.
What is the SMILES notation for 3-dodecyl-4-sulfanylcyclobut-3-ene-1,2-dithione?
The canonical SMILES for 3-dodecyl-4-sulfanylcyclobut-3-ene-1,2-dithione is CCCCCCCCCCCCc1c(S)c(=S)c1=S.
What is the InChIKey of 3-dodecyl-4-sulfanylcyclobut-3-ene-1,2-dithione?
The InChIKey is SPAGWZLOSSOLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26S3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(17)16(19)15(13)18/h17H,2-12H2,1H3.
What are the key properties of 3-dodecyl-4-sulfanylcyclobut-3-ene-1,2-dithione?
3-dodecyl-4-sulfanylcyclobut-3-ene-1,2-dithione has a molecular weight of 314.59 g/mol, XLogP of 6.77, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecyl-4-sulfanylcyclobut-3-ene-1,2-dithione is sourced from PubChem (CID 59755481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).