S-decyl benzenecarbothioate

C17H26OS — CID 11616108

IUPACS-decyl benzenecarbothioate
SMILESCCCCCCCCCCSC(=O)c1ccccc1
InChIInChI=1S/C17H26OS/c1-2-3-4-5-6-7-8-12-15-19-17(18)16-13-10-9-11-14-16/h9-11,13-14H,2-8,12,15H2,1H3
InChIKeyDOUFIPAKOOOUTB-UHFFFAOYSA-N
MW278.46 g/mol
LogP5.70
Rot. Bonds10

About S-decyl benzenecarbothioate

S-decyl benzenecarbothioate (PubChem CID 11616108) has the molecular formula C17H26OS and a molecular weight of 278.46 g/mol. Its IUPAC name is S-decyl benzenecarbothioate.

Molecular Properties

Compound NameS-decyl benzenecarbothioate
PubChem CID11616108
Molecular FormulaC17H26OS
Molecular Weight278.46 g/mol
Exact Mass278.17
IUPAC NameS-decyl benzenecarbothioate
SMILESCCCCCCCCCCSC(=O)c1ccccc1
InChIInChI=1S/C17H26OS/c1-2-3-4-5-6-7-8-12-15-19-17(18)16-13-10-9-11-14-16/h9-11,13-14H,2-8,12,15H2,1H3
InChIKeyDOUFIPAKOOOUTB-UHFFFAOYSA-N
XLogP5.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.46
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-octylsulfanylcarbonylbenzoate
CID 11185929
S-(3-aminopropyl) benzenecarbothioate
CID 71402866
S-octyl 4-nitrobenzenecarbothioate
CID 12809680
S-(6-pyridin-1-ium-1-ylhexyl) benzenecarbothioate
CID 132598060
S-pentyl 4-nitrobenzenecarbothioate
CID 102257734
S-pentyl 2-oxo-1,3-dihydrobenzimidazole-5-carbothioate
CID 10084177
S-dodecyl 3-phenylpropanethioate
CID 11493723
S-heptyl N-phenylcarbamothioate
CID 118643411
S-[3-[ethoxy(dimethyl)silyl]propyl] benzenecarbothioate
CID 59365618
S-dodecyl (3S)-5-oxo-3,5-diphenylpentanethioate
CID 11974271
(1-dodecylsulfanyl-2-phenylethenyl)benzene
CID 72811867
S-dodecyl 4-phenylbutanethioate
CID 135007295

Frequently Asked Questions

What is the IUPAC name of S-decyl benzenecarbothioate?
The IUPAC name of S-decyl benzenecarbothioate (CID 11616108) is S-decyl benzenecarbothioate.
What is the SMILES notation for S-decyl benzenecarbothioate?
The canonical SMILES for S-decyl benzenecarbothioate is CCCCCCCCCCSC(=O)c1ccccc1.
What is the InChIKey of S-decyl benzenecarbothioate?
The InChIKey is DOUFIPAKOOOUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26OS/c1-2-3-4-5-6-7-8-12-15-19-17(18)16-13-10-9-11-14-16/h9-11,13-14H,2-8,12,15H2,1H3.
What are the key properties of S-decyl benzenecarbothioate?
S-decyl benzenecarbothioate has a molecular weight of 278.46 g/mol, XLogP of 5.70, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-decyl benzenecarbothioate is sourced from PubChem (CID 11616108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).