dodecyl 2-cyanopropanedithioate

C16H29NS2 — CID 102200070

IUPACdodecyl 2-cyanopropanedithioate
SMILESCCCCCCCCCCCCSC(=S)C(C)C#N
InChIInChI=1S/C16H29NS2/c1-3-4-5-6-7-8-9-10-11-12-13-19-16(18)15(2)14-17/h15H,3-13H2,1-2H3
InChIKeyUMUGVGWVTLHGMS-UHFFFAOYSA-N
MW299.55 g/mol
LogP6.13
Rot. Bonds12

About dodecyl 2-cyanopropanedithioate

dodecyl 2-cyanopropanedithioate (PubChem CID 102200070) has the molecular formula C16H29NS2 and a molecular weight of 299.55 g/mol. Its IUPAC name is dodecyl 2-cyanopropanedithioate.

Molecular Properties

Compound Namedodecyl 2-cyanopropanedithioate
PubChem CID102200070
Molecular FormulaC16H29NS2
Molecular Weight299.55 g/mol
Exact Mass299.17
IUPAC Namedodecyl 2-cyanopropanedithioate
SMILESCCCCCCCCCCCCSC(=S)C(C)C#N
InChIInChI=1S/C16H29NS2/c1-3-4-5-6-7-8-9-10-11-12-13-19-16(18)15(2)14-17/h15H,3-13H2,1-2H3
InChIKeyUMUGVGWVTLHGMS-UHFFFAOYSA-N
XLogP6.13
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.55
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-octylsulfanylcarbothioylsulfanylacetonitrile
CID 23350144
hexadecyl 2-acetyl-3-oxobutanedithioate
CID 174620875
bis(octylsulfanyl)methylidenecyanamide
CID 15578933
heptyl carbamodithioate
CID 3738854
pentyl ethanedithioate
CID 157162445
heptyl N,N-bis(2-cyanoethyl)carbamodithioate
CID 5228200
octyl nonanedithioate
CID 3826272
docosyl 2-hydroxyethanedithioate
CID 174514377
sodium dodecylsulfanylmethanedithioic acid
CID 54607026
[chloromethylsulfanyl(dodecylsulfanyl)methylidene]cyanamide
CID 23658064
sodium;hydride;octyl carbamodithioate
CID 175140209
dodecylsulfanyl(prop-2-ynylsulfanyl)methanethione
CID 175444310

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-cyanopropanedithioate?
The IUPAC name of dodecyl 2-cyanopropanedithioate (CID 102200070) is dodecyl 2-cyanopropanedithioate.
What is the SMILES notation for dodecyl 2-cyanopropanedithioate?
The canonical SMILES for dodecyl 2-cyanopropanedithioate is CCCCCCCCCCCCSC(=S)C(C)C#N.
What is the InChIKey of dodecyl 2-cyanopropanedithioate?
The InChIKey is UMUGVGWVTLHGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NS2/c1-3-4-5-6-7-8-9-10-11-12-13-19-16(18)15(2)14-17/h15H,3-13H2,1-2H3.
What are the key properties of dodecyl 2-cyanopropanedithioate?
dodecyl 2-cyanopropanedithioate has a molecular weight of 299.55 g/mol, XLogP of 6.13, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-cyanopropanedithioate is sourced from PubChem (CID 102200070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).