dodecylsulfanyl(2-methylhept-5-en-2-ylsulfanyl)methanethione

C21H40S3 — CID 174052854

IUPACdodecylsulfanyl(2-methylhept-5-en-2-ylsulfanyl)methanethione
SMILESCC=CCCC(C)(C)SC(=S)SCCCCCCCCCCCC
InChIInChI=1S/C21H40S3/c1-5-7-9-10-11-12-13-14-15-17-19-23-20(22)24-21(3,4)18-16-8-6-2/h6,8H,5,7,9-19H2,1-4H3
InChIKeyXTUDWSORRGUHAX-UHFFFAOYSA-N
MW388.75 g/mol
LogP8.79
Rot. Bonds15

About dodecylsulfanyl(2-methylhept-5-en-2-ylsulfanyl)methanethione

dodecylsulfanyl(2-methylhept-5-en-2-ylsulfanyl)methanethione (PubChem CID 174052854) has the molecular formula C21H40S3 and a molecular weight of 388.75 g/mol. Its IUPAC name is dodecylsulfanyl(2-methylhept-5-en-2-ylsulfanyl)methanethione.

Molecular Properties

Compound Namedodecylsulfanyl(2-methylhept-5-en-2-ylsulfanyl)methanethione
PubChem CID174052854
Molecular FormulaC21H40S3
Molecular Weight388.75 g/mol
Exact Mass388.23
IUPAC Namedodecylsulfanyl(2-methylhept-5-en-2-ylsulfanyl)methanethione
SMILESCC=CCCC(C)(C)SC(=S)SCCCCCCCCCCCC
InChIInChI=1S/C21H40S3/c1-5-7-9-10-11-12-13-14-15-17-19-23-20(22)24-21(3,4)18-16-8-6-2/h6,8H,5,7,9-19H2,1-4H3
InChIKeyXTUDWSORRGUHAX-UHFFFAOYSA-N
XLogP8.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.75
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze dodecylsulfanyl(2-methylhept-5-en-2-ylsulfanyl)methanethione 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

4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoic acid
CID 158249922
4-cyano-4-octadecylsulfanylcarbothioylsulfanylpentanoic acid
CID 134500682
but-3-enyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate
CID 98239886
propyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate
CID 121242326
10,10-dimethylhenicos-2-ene
CID 123622091
2-butylsulfanylcarbothioylsulfanyl-2-methylpropanenitrile
CID 58338919
(Z)-icos-2-ene
CID 5352524
1-pent-3-enylsulfanylpentane
CID 123423871
octyl nonanedithioate
CID 3826272
octadeca-2,10-diene
CID 54270716
(2E,8Z)-pentadeca-2,8-diene
CID 173032001
2-octylsulfanylcarbothioylsulfanylacetonitrile
CID 23350144

Frequently Asked Questions

What is the IUPAC name of dodecylsulfanyl(2-methylhept-5-en-2-ylsulfanyl)methanethione?
The IUPAC name of dodecylsulfanyl(2-methylhept-5-en-2-ylsulfanyl)methanethione (CID 174052854) is dodecylsulfanyl(2-methylhept-5-en-2-ylsulfanyl)methanethione.
What is the SMILES notation for dodecylsulfanyl(2-methylhept-5-en-2-ylsulfanyl)methanethione?
The canonical SMILES for dodecylsulfanyl(2-methylhept-5-en-2-ylsulfanyl)methanethione is CC=CCCC(C)(C)SC(=S)SCCCCCCCCCCCC.
What is the InChIKey of dodecylsulfanyl(2-methylhept-5-en-2-ylsulfanyl)methanethione?
The InChIKey is XTUDWSORRGUHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40S3/c1-5-7-9-10-11-12-13-14-15-17-19-23-20(22)24-21(3,4)18-16-8-6-2/h6,8H,5,7,9-19H2,1-4H3.
What are the key properties of dodecylsulfanyl(2-methylhept-5-en-2-ylsulfanyl)methanethione?
dodecylsulfanyl(2-methylhept-5-en-2-ylsulfanyl)methanethione has a molecular weight of 388.75 g/mol, XLogP of 8.79, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecylsulfanyl(2-methylhept-5-en-2-ylsulfanyl)methanethione is sourced from PubChem (CID 174052854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).