S-methyl (2S)-2-[4-(2-methylpropyl)phenyl]propanethioate

C14H20OS — CID 11276414

IUPACS-methyl (2S)-2-[4-(2-methylpropyl)phenyl]propanethioate
SMILESCSC(=O)[C@@H](C)c1ccc(CC(C)C)cc1
InChIInChI=1S/C14H20OS/c1-10(2)9-12-5-7-13(8-6-12)11(3)14(15)16-4/h5-8,10-11H,9H2,1-4H3/t11-/m0/s1
InChIKeyARZSXCRVRVKSCN-NSHDSACASA-N
MW236.38 g/mol
LogP3.88
Rot. Bonds4

About S-methyl (2S)-2-[4-(2-methylpropyl)phenyl]propanethioate

S-methyl (2S)-2-[4-(2-methylpropyl)phenyl]propanethioate (PubChem CID 11276414) has the molecular formula C14H20OS and a molecular weight of 236.38 g/mol. Its IUPAC name is S-methyl (2S)-2-[4-(2-methylpropyl)phenyl]propanethioate.

Molecular Properties

Compound NameS-methyl (2S)-2-[4-(2-methylpropyl)phenyl]propanethioate
PubChem CID11276414
Molecular FormulaC14H20OS
Molecular Weight236.38 g/mol
Exact Mass236.12
IUPAC NameS-methyl (2S)-2-[4-(2-methylpropyl)phenyl]propanethioate
SMILESCSC(=O)[C@@H](C)c1ccc(CC(C)C)cc1
InChIInChI=1S/C14H20OS/c1-10(2)9-12-5-7-13(8-6-12)11(3)14(15)16-4/h5-8,10-11H,9H2,1-4H3/t11-/m0/s1
InChIKeyARZSXCRVRVKSCN-NSHDSACASA-N
XLogP3.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 53.88
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

S-phenyl (2R)-2-[4-(2-methylpropyl)phenyl]propanethioate
CID 102600745
ethane;3-[4-(2-methylpropyl)phenyl]butan-2-one
CID 144564568
CID 175760114
CID 175760114
Ibuprofen (sodium)
CID 45052535
N,2-bis[4-(2-methylpropyl)phenyl]propanamide
CID 3436173
[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxymethyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 118682684
2-[4-(2-methylpropyl)phenyl]propanehydrazide
CID 2736674
CID 169425922
CID 169425922
(5S)-5-[4-(2-methylpropyl)phenyl]hexane-2,4-dione
CID 69060435
potassium;2-[4-(2-methylpropyl)phenyl]propanoate;2-[4-(2-methylpropyl)phenyl]propanoic acid
CID 46175191
2-[4-(2-methylpropyl)phenyl]-N-[4-[4-[2-[4-(2-methylpropyl)phenyl]propanoylamino]phenyl]phenyl]propanamide
CID 54781151
(2R)-2-[4-(2-methylpropyl)phenyl]-N-(4-propan-2-ylphenyl)propanamide
CID 7313989

Frequently Asked Questions

What is the IUPAC name of S-methyl (2S)-2-[4-(2-methylpropyl)phenyl]propanethioate?
The IUPAC name of S-methyl (2S)-2-[4-(2-methylpropyl)phenyl]propanethioate (CID 11276414) is S-methyl (2S)-2-[4-(2-methylpropyl)phenyl]propanethioate.
What is the SMILES notation for S-methyl (2S)-2-[4-(2-methylpropyl)phenyl]propanethioate?
The canonical SMILES for S-methyl (2S)-2-[4-(2-methylpropyl)phenyl]propanethioate is CSC(=O)[C@@H](C)c1ccc(CC(C)C)cc1.
What is the InChIKey of S-methyl (2S)-2-[4-(2-methylpropyl)phenyl]propanethioate?
The InChIKey is ARZSXCRVRVKSCN-NSHDSACASA-N. The full InChI is InChI=1S/C14H20OS/c1-10(2)9-12-5-7-13(8-6-12)11(3)14(15)16-4/h5-8,10-11H,9H2,1-4H3/t11-/m0/s1.
What are the key properties of S-methyl (2S)-2-[4-(2-methylpropyl)phenyl]propanethioate?
S-methyl (2S)-2-[4-(2-methylpropyl)phenyl]propanethioate has a molecular weight of 236.38 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl (2S)-2-[4-(2-methylpropyl)phenyl]propanethioate is sourced from PubChem (CID 11276414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).