4-chloro-5-dodecan-5-ylsulfanyldithiole-3-thione

C15H25ClS4 — CID 88822549

IUPAC4-chloro-5-dodecan-5-ylsulfanyldithiole-3-thione
SMILESCCCCCCCC(CCCC)Sc1ssc(=S)c1Cl
InChIInChI=1S/C15H25ClS4/c1-3-5-7-8-9-11-12(10-6-4-2)18-15-13(16)14(17)19-20-15/h12H,3-11H2,1-2H3
InChIKeyXTWRXVSGQVBZSG-UHFFFAOYSA-N
MW369.09 g/mol
LogP8.20
Rot. Bonds11

About 4-chloro-5-dodecan-5-ylsulfanyldithiole-3-thione

4-chloro-5-dodecan-5-ylsulfanyldithiole-3-thione (PubChem CID 88822549) has the molecular formula C15H25ClS4 and a molecular weight of 369.09 g/mol. Its IUPAC name is 4-chloro-5-dodecan-5-ylsulfanyldithiole-3-thione.

Molecular Properties

Compound Name4-chloro-5-dodecan-5-ylsulfanyldithiole-3-thione
PubChem CID88822549
Molecular FormulaC15H25ClS4
Molecular Weight369.09 g/mol
Exact Mass368.05
IUPAC Name4-chloro-5-dodecan-5-ylsulfanyldithiole-3-thione
SMILESCCCCCCCC(CCCC)Sc1ssc(=S)c1Cl
InChIInChI=1S/C15H25ClS4/c1-3-5-7-8-9-11-12(10-6-4-2)18-15-13(16)14(17)19-20-15/h12H,3-11H2,1-2H3
InChIKeyXTWRXVSGQVBZSG-UHFFFAOYSA-N
XLogP8.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.09
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-chloro-5-dodecan-5-ylsulfanyldithiole-3-thione with MolForge

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

Launch Full Analysis

Related Compounds

8-heptadecan-8-ylsulfanylheptadecane
CID 54218677
1-(2-tetradecan-5-ylsulfanylthiophen-3-yl)ethanone
CID 154231282
3-nonan-3-ylsulfanylnonane
CID 54313022
6-butylsulfanyldodecane
CID 137401964
7-(disulfanyl)tetracosane
CID 175109513
(5R)-5-(trifluoromethylsulfanyl)pentadecane
CID 132524326
1-chlorodecan-2-ylsulfanylbenzene
CID 24972409
13-butyldotriacontane
CID 91613083
14-butylheptatriacontane
CID 91361474
16-butylhentriacontane
CID 91509035
8,9-dibutylhexadecane
CID 530025
6-butylhenicosane
CID 91802566

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-dodecan-5-ylsulfanyldithiole-3-thione?
The IUPAC name of 4-chloro-5-dodecan-5-ylsulfanyldithiole-3-thione (CID 88822549) is 4-chloro-5-dodecan-5-ylsulfanyldithiole-3-thione.
What is the SMILES notation for 4-chloro-5-dodecan-5-ylsulfanyldithiole-3-thione?
The canonical SMILES for 4-chloro-5-dodecan-5-ylsulfanyldithiole-3-thione is CCCCCCCC(CCCC)Sc1ssc(=S)c1Cl.
What is the InChIKey of 4-chloro-5-dodecan-5-ylsulfanyldithiole-3-thione?
The InChIKey is XTWRXVSGQVBZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25ClS4/c1-3-5-7-8-9-11-12(10-6-4-2)18-15-13(16)14(17)19-20-15/h12H,3-11H2,1-2H3.
What are the key properties of 4-chloro-5-dodecan-5-ylsulfanyldithiole-3-thione?
4-chloro-5-dodecan-5-ylsulfanyldithiole-3-thione has a molecular weight of 369.09 g/mol, XLogP of 8.20, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-dodecan-5-ylsulfanyldithiole-3-thione is sourced from PubChem (CID 88822549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).