S-dodecyl 4-phenylbutanethioate

C22H36OS — CID 135007295

IUPACS-dodecyl 4-phenylbutanethioate
SMILESCCCCCCCCCCCCSC(=O)CCCc1ccccc1
InChIInChI=1S/C22H36OS/c1-2-3-4-5-6-7-8-9-10-14-20-24-22(23)19-15-18-21-16-12-11-13-17-21/h11-13,16-17H,2-10,14-15,18-20H2,1H3
InChIKeyWZMQJPRCWKRWGH-UHFFFAOYSA-N
MW348.60 g/mol
LogP7.19
Rot. Bonds15

About S-dodecyl 4-phenylbutanethioate

S-dodecyl 4-phenylbutanethioate (PubChem CID 135007295) has the molecular formula C22H36OS and a molecular weight of 348.60 g/mol. Its IUPAC name is S-dodecyl 4-phenylbutanethioate.

Molecular Properties

Compound NameS-dodecyl 4-phenylbutanethioate
PubChem CID135007295
Molecular FormulaC22H36OS
Molecular Weight348.60 g/mol
Exact Mass348.25
IUPAC NameS-dodecyl 4-phenylbutanethioate
SMILESCCCCCCCCCCCCSC(=O)CCCc1ccccc1
InChIInChI=1S/C22H36OS/c1-2-3-4-5-6-7-8-9-10-14-20-24-22(23)19-15-18-21-16-12-11-13-17-21/h11-13,16-17H,2-10,14-15,18-20H2,1H3
InChIKeyWZMQJPRCWKRWGH-UHFFFAOYSA-N
XLogP7.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.60
LogP ≤ 57.19
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-dodecyl 3-phenylpropanethioate
CID 11493723
S-benzyl dodecanethioate;S-benzyl tetradecanethioate
CID 161441582
carbonic acid;pentylbenzene
CID 157127683
hexylbenzene;hydrogen peroxide
CID 90001206
pentadecanoic acid;3-phenylpropylbenzene
CID 158688900
butylbenzene;carbonic acid
CID 158278492
octacosylbenzene
CID 14228596
octylbenzene
CID 16607
pentadecane;pentadecylbenzene
CID 174970881
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347
2-fluoroacetic acid;nonylbenzene
CID 162096715

Frequently Asked Questions

What is the IUPAC name of S-dodecyl 4-phenylbutanethioate?
The IUPAC name of S-dodecyl 4-phenylbutanethioate (CID 135007295) is S-dodecyl 4-phenylbutanethioate.
What is the SMILES notation for S-dodecyl 4-phenylbutanethioate?
The canonical SMILES for S-dodecyl 4-phenylbutanethioate is CCCCCCCCCCCCSC(=O)CCCc1ccccc1.
What is the InChIKey of S-dodecyl 4-phenylbutanethioate?
The InChIKey is WZMQJPRCWKRWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36OS/c1-2-3-4-5-6-7-8-9-10-14-20-24-22(23)19-15-18-21-16-12-11-13-17-21/h11-13,16-17H,2-10,14-15,18-20H2,1H3.
What are the key properties of S-dodecyl 4-phenylbutanethioate?
S-dodecyl 4-phenylbutanethioate has a molecular weight of 348.60 g/mol, XLogP of 7.19, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-dodecyl 4-phenylbutanethioate is sourced from PubChem (CID 135007295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).