S-heptadecyl ethanethioate

C19H38OS — CID 540884

IUPACS-heptadecyl ethanethioate
SMILESCCCCCCCCCCCCCCCCCSC(C)=O
InChIInChI=1S/C19H38OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(2)20/h3-18H2,1-2H3
InChIKeyFHHLKFQBXGYAKX-UHFFFAOYSA-N
MW314.58 g/mol
LogP7.14
Rot. Bonds16

About S-heptadecyl ethanethioate

S-heptadecyl ethanethioate (PubChem CID 540884) has the molecular formula C19H38OS and a molecular weight of 314.58 g/mol. Its IUPAC name is S-heptadecyl ethanethioate.

Molecular Properties

Compound NameS-heptadecyl ethanethioate
PubChem CID540884
Molecular FormulaC19H38OS
Molecular Weight314.58 g/mol
Exact Mass314.26
IUPAC NameS-heptadecyl ethanethioate
SMILESCCCCCCCCCCCCCCCCCSC(C)=O
InChIInChI=1S/C19H38OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(2)20/h3-18H2,1-2H3
InChIKeyFHHLKFQBXGYAKX-UHFFFAOYSA-N
XLogP7.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.58
LogP ≤ 57.14
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

undecylsulfanylformic acid
CID 140960974
S-non-5-ynyl ethanethioate
CID 10375487
S-[4-[(9Z,12Z)-octadeca-9,12-dienoxy]butyl] ethanethioate
CID 129282162
S-octadecyl 2-methylsulfanylethanethioate
CID 59133700
S-(12-chloro-12-oxododecyl) ethanethioate
CID 71416924
S-(7-oxoheptyl) ethanethioate
CID 10631482
S-[6-[5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]hexyl] ethanethioate
CID 101498885
S-butyl nonanethioate
CID 10421399
ethyl 11-acetylsulfanylundecanoate
CID 122387380
hexadecyl 2-acetyl-3-oxobutanedithioate
CID 174620875
S-hexyl prop-2-enethioate
CID 57039086
S-(10-cyanodecyl) ethanethioate
CID 538176

Frequently Asked Questions

What is the IUPAC name of S-heptadecyl ethanethioate?
The IUPAC name of S-heptadecyl ethanethioate (CID 540884) is S-heptadecyl ethanethioate.
What is the SMILES notation for S-heptadecyl ethanethioate?
The canonical SMILES for S-heptadecyl ethanethioate is CCCCCCCCCCCCCCCCCSC(C)=O.
What is the InChIKey of S-heptadecyl ethanethioate?
The InChIKey is FHHLKFQBXGYAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(2)20/h3-18H2,1-2H3.
What are the key properties of S-heptadecyl ethanethioate?
S-heptadecyl ethanethioate has a molecular weight of 314.58 g/mol, XLogP of 7.14, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-heptadecyl ethanethioate is sourced from PubChem (CID 540884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).