S-pentadecan-7-yl ethanethioate

C17H34OS — CID 171608325

IUPACS-pentadecan-7-yl ethanethioate
SMILESCCCCCCCCC(CCCCCC)SC(C)=O
InChIInChI=1S/C17H34OS/c1-4-6-8-10-11-13-15-17(19-16(3)18)14-12-9-7-5-2/h17H,4-15H2,1-3H3
InChIKeyOJKJTJKDTDTKMD-UHFFFAOYSA-N
MW286.52 g/mol
LogP6.36
Rot. Bonds13

About S-pentadecan-7-yl ethanethioate

S-pentadecan-7-yl ethanethioate (PubChem CID 171608325) has the molecular formula C17H34OS and a molecular weight of 286.52 g/mol. Its IUPAC name is S-pentadecan-7-yl ethanethioate.

Molecular Properties

Compound NameS-pentadecan-7-yl ethanethioate
PubChem CID171608325
Molecular FormulaC17H34OS
Molecular Weight286.52 g/mol
Exact Mass286.23
IUPAC NameS-pentadecan-7-yl ethanethioate
SMILESCCCCCCCCC(CCCCCC)SC(C)=O
InChIInChI=1S/C17H34OS/c1-4-6-8-10-11-13-15-17(19-16(3)18)14-12-9-7-5-2/h17H,4-15H2,1-3H3
InChIKeyOJKJTJKDTDTKMD-UHFFFAOYSA-N
XLogP6.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.52
LogP ≤ 56.36
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

S-triacontan-13-yl propanethioate
CID 57225678
S-heptan-3-yl ethanethioate
CID 135010806
S-[(4R)-2-oxooctan-4-yl] ethanethioate
CID 177496726
S-[(3R)-1-methoxyheptan-3-yl] ethanethioate
CID 12009859
2-acetylsulfanylhexadecanoic acid
CID 118540049
2-acetylsulfanyloctanoic acid
CID 87865763
8-heptadecan-8-ylsulfanylheptadecane
CID 54218677
2-methylnonadecane;propan-2-one
CID 141405407
3-pentylnonan-2-one
CID 21290467
S-hexadecan-3-yl (2S)-2-aminopropanethioate
CID 57151593
pentadecan-4-ylsulfanylurea
CID 175319931
bis(acetylsulfanyl)methyl-tributylphosphanium
CID 10573102

Frequently Asked Questions

What is the IUPAC name of S-pentadecan-7-yl ethanethioate?
The IUPAC name of S-pentadecan-7-yl ethanethioate (CID 171608325) is S-pentadecan-7-yl ethanethioate.
What is the SMILES notation for S-pentadecan-7-yl ethanethioate?
The canonical SMILES for S-pentadecan-7-yl ethanethioate is CCCCCCCCC(CCCCCC)SC(C)=O.
What is the InChIKey of S-pentadecan-7-yl ethanethioate?
The InChIKey is OJKJTJKDTDTKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34OS/c1-4-6-8-10-11-13-15-17(19-16(3)18)14-12-9-7-5-2/h17H,4-15H2,1-3H3.
What are the key properties of S-pentadecan-7-yl ethanethioate?
S-pentadecan-7-yl ethanethioate has a molecular weight of 286.52 g/mol, XLogP of 6.36, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-pentadecan-7-yl ethanethioate is sourced from PubChem (CID 171608325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).