S-ethyl 3-(4-methylphenyl)propanethioate

C12H16OS — CID 161024746

IUPACS-ethyl 3-(4-methylphenyl)propanethioate
SMILESCCSC(=O)CCc1ccc(C)cc1
InChIInChI=1S/C12H16OS/c1-3-14-12(13)9-8-11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3
InChIKeyOHSHXCNAXQUJJA-UHFFFAOYSA-N
MW208.33 g/mol
LogP3.21
Rot. Bonds4

About S-ethyl 3-(4-methylphenyl)propanethioate

S-ethyl 3-(4-methylphenyl)propanethioate (PubChem CID 161024746) has the molecular formula C12H16OS and a molecular weight of 208.33 g/mol. Its IUPAC name is S-ethyl 3-(4-methylphenyl)propanethioate.

Molecular Properties

Compound NameS-ethyl 3-(4-methylphenyl)propanethioate
PubChem CID161024746
Molecular FormulaC12H16OS
Molecular Weight208.33 g/mol
Exact Mass208.09
IUPAC NameS-ethyl 3-(4-methylphenyl)propanethioate
SMILESCCSC(=O)CCc1ccc(C)cc1
InChIInChI=1S/C12H16OS/c1-3-14-12(13)9-8-11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3
InChIKeyOHSHXCNAXQUJJA-UHFFFAOYSA-N
XLogP3.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;4-(4-methylphenyl)butan-2-one
CID 142847870
butane;ethane;3-(4-methylphenyl)propanoic acid
CID 143489809
ethane;1-(4-methylphenyl)hexan-3-one
CID 143103433
1-(4-methylphenyl)dodecan-3-one
CID 105086419
ethane;3-(4-methylphenyl)propanamide
CID 142510251
1-hydroxy-4-(4-methylphenyl)butan-2-one
CID 22628483
S-ethyl 3-(3-methoxyphenyl)propanethioate
CID 54757271
methane;5-(4-methylphenyl)pentan-2-one
CID 159376155
6-ethylsulfonyl-1-(4-methylphenyl)hexan-3-one
CID 105103997
ethyl 4-(4-methylphenyl)butanoate
CID 10013221
(4-methylphenyl)methyl ethylsulfanylformate
CID 22961917
S-ethyl 4-methylbenzenecarbothioate
CID 11182981

Frequently Asked Questions

What is the IUPAC name of S-ethyl 3-(4-methylphenyl)propanethioate?
The IUPAC name of S-ethyl 3-(4-methylphenyl)propanethioate (CID 161024746) is S-ethyl 3-(4-methylphenyl)propanethioate.
What is the SMILES notation for S-ethyl 3-(4-methylphenyl)propanethioate?
The canonical SMILES for S-ethyl 3-(4-methylphenyl)propanethioate is CCSC(=O)CCc1ccc(C)cc1.
What is the InChIKey of S-ethyl 3-(4-methylphenyl)propanethioate?
The InChIKey is OHSHXCNAXQUJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS/c1-3-14-12(13)9-8-11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3.
What are the key properties of S-ethyl 3-(4-methylphenyl)propanethioate?
S-ethyl 3-(4-methylphenyl)propanethioate has a molecular weight of 208.33 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 3-(4-methylphenyl)propanethioate is sourced from PubChem (CID 161024746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).