S-dodecyl 2-cyano-5-hydroxy-2-methyl-5-sulfanylpentanethioate

C19H35NO2S2 — CID 175372838

IUPACS-dodecyl 2-cyano-5-hydroxy-2-methyl-5-sulfanylpentanethioate
SMILESCCCCCCCCCCCCSC(=O)C(C)(C#N)CCC(O)S
InChIInChI=1S/C19H35NO2S2/c1-3-4-5-6-7-8-9-10-11-12-15-24-18(22)19(2,16-20)14-13-17(21)23/h17,21,23H,3-15H2,1-2H3
InChIKeyGNYQXEHJWKNOQY-UHFFFAOYSA-N
MW373.63 g/mol
LogP5.73
Rot. Bonds15

About S-dodecyl 2-cyano-5-hydroxy-2-methyl-5-sulfanylpentanethioate

S-dodecyl 2-cyano-5-hydroxy-2-methyl-5-sulfanylpentanethioate (PubChem CID 175372838) has the molecular formula C19H35NO2S2 and a molecular weight of 373.63 g/mol. Its IUPAC name is S-dodecyl 2-cyano-5-hydroxy-2-methyl-5-sulfanylpentanethioate.

Molecular Properties

Compound NameS-dodecyl 2-cyano-5-hydroxy-2-methyl-5-sulfanylpentanethioate
PubChem CID175372838
Molecular FormulaC19H35NO2S2
Molecular Weight373.63 g/mol
Exact Mass373.21
IUPAC NameS-dodecyl 2-cyano-5-hydroxy-2-methyl-5-sulfanylpentanethioate
SMILESCCCCCCCCCCCCSC(=O)C(C)(C#N)CCC(O)S
InChIInChI=1S/C19H35NO2S2/c1-3-4-5-6-7-8-9-10-11-12-15-24-18(22)19(2,16-20)14-13-17(21)23/h17,21,23H,3-15H2,1-2H3
InChIKeyGNYQXEHJWKNOQY-UHFFFAOYSA-N
XLogP5.73
TPSA61.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.63
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

S-hexyl 2,2,2-trifluoroethanethioate
CID 15212559
2-acetyl-2-methyldecanenitrile
CID 65395667
2-cyano-2-methyldecanoic acid
CID 22420429
2-dodecylsulfanylcarbonylsulfanyl-5-hydroxy-2-methylpentanenitrile
CID 175842406
1-sulfanylheptan-1-ol
CID 10441848
1-sulfanyloctan-1-ol
CID 21400591
methyl 2-cyano-2-methyldecanoate
CID 18931635
S-butyl 2,2-dimethylpropanethioate
CID 12634487
4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoic acid
CID 158249922
4-cyano-4-octadecylsulfanylcarbothioylsulfanylpentanoic acid
CID 134500682
6-butyldec-2-ynyl 8-hydroxy-2,2,14,14-tetramethyl-15-nonylsulfanyl-15-oxopentadecanoate
CID 170363598
3-hydroxy-2,2-dimethylnonanenitrile
CID 15156105

Frequently Asked Questions

What is the IUPAC name of S-dodecyl 2-cyano-5-hydroxy-2-methyl-5-sulfanylpentanethioate?
The IUPAC name of S-dodecyl 2-cyano-5-hydroxy-2-methyl-5-sulfanylpentanethioate (CID 175372838) is S-dodecyl 2-cyano-5-hydroxy-2-methyl-5-sulfanylpentanethioate.
What is the SMILES notation for S-dodecyl 2-cyano-5-hydroxy-2-methyl-5-sulfanylpentanethioate?
The canonical SMILES for S-dodecyl 2-cyano-5-hydroxy-2-methyl-5-sulfanylpentanethioate is CCCCCCCCCCCCSC(=O)C(C)(C#N)CCC(O)S.
What is the InChIKey of S-dodecyl 2-cyano-5-hydroxy-2-methyl-5-sulfanylpentanethioate?
The InChIKey is GNYQXEHJWKNOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NO2S2/c1-3-4-5-6-7-8-9-10-11-12-15-24-18(22)19(2,16-20)14-13-17(21)23/h17,21,23H,3-15H2,1-2H3.
What are the key properties of S-dodecyl 2-cyano-5-hydroxy-2-methyl-5-sulfanylpentanethioate?
S-dodecyl 2-cyano-5-hydroxy-2-methyl-5-sulfanylpentanethioate has a molecular weight of 373.63 g/mol, XLogP of 5.73, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-dodecyl 2-cyano-5-hydroxy-2-methyl-5-sulfanylpentanethioate is sourced from PubChem (CID 175372838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).