S-dodecyl 3-phenylpropanethioate

C21H34OS — CID 11493723

IUPACS-dodecyl 3-phenylpropanethioate
SMILESCCCCCCCCCCCCSC(=O)CCc1ccccc1
InChIInChI=1S/C21H34OS/c1-2-3-4-5-6-7-8-9-10-14-19-23-21(22)18-17-20-15-12-11-13-16-20/h11-13,15-16H,2-10,14,17-19H2,1H3
InChIKeyKXXYIKKSVLQSOG-UHFFFAOYSA-N
MW334.57 g/mol
LogP6.80
Rot. Bonds14

About S-dodecyl 3-phenylpropanethioate

S-dodecyl 3-phenylpropanethioate (PubChem CID 11493723) has the molecular formula C21H34OS and a molecular weight of 334.57 g/mol. Its IUPAC name is S-dodecyl 3-phenylpropanethioate.

Molecular Properties

Compound NameS-dodecyl 3-phenylpropanethioate
PubChem CID11493723
Molecular FormulaC21H34OS
Molecular Weight334.57 g/mol
Exact Mass334.23
IUPAC NameS-dodecyl 3-phenylpropanethioate
SMILESCCCCCCCCCCCCSC(=O)CCc1ccccc1
InChIInChI=1S/C21H34OS/c1-2-3-4-5-6-7-8-9-10-14-19-23-21(22)18-17-20-15-12-11-13-16-20/h11-13,15-16H,2-10,14,17-19H2,1H3
InChIKeyKXXYIKKSVLQSOG-UHFFFAOYSA-N
XLogP6.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.57
LogP ≤ 56.80
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 4-phenylbutanethioate
CID 135007295
tert-butyl 7-(3-phenylpropanoylsulfanyl)heptanoate
CID 163269959
S-benzyl dodecanethioate;S-benzyl tetradecanethioate
CID 161441582
carbonic acid;pentylbenzene
CID 157127683
S-decyl benzenecarbothioate
CID 11616108
pentadecanoic acid;3-phenylpropylbenzene
CID 158688900
hexylbenzene;hydrogen peroxide
CID 90001206
N,N-dihexyl-3-phenylpropanamide
CID 532921
butylbenzene;carbonic acid
CID 158278492
octylbenzene
CID 16607
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881

Frequently Asked Questions

What is the IUPAC name of S-dodecyl 3-phenylpropanethioate?
The IUPAC name of S-dodecyl 3-phenylpropanethioate (CID 11493723) is S-dodecyl 3-phenylpropanethioate.
What is the SMILES notation for S-dodecyl 3-phenylpropanethioate?
The canonical SMILES for S-dodecyl 3-phenylpropanethioate is CCCCCCCCCCCCSC(=O)CCc1ccccc1.
What is the InChIKey of S-dodecyl 3-phenylpropanethioate?
The InChIKey is KXXYIKKSVLQSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34OS/c1-2-3-4-5-6-7-8-9-10-14-19-23-21(22)18-17-20-15-12-11-13-16-20/h11-13,15-16H,2-10,14,17-19H2,1H3.
What are the key properties of S-dodecyl 3-phenylpropanethioate?
S-dodecyl 3-phenylpropanethioate has a molecular weight of 334.57 g/mol, XLogP of 6.80, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-dodecyl 3-phenylpropanethioate is sourced from PubChem (CID 11493723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).