S-methyl 2-(2-butylphenyl)ethanethioate

C13H18OS — CID 169145203

IUPACS-methyl 2-(2-butylphenyl)ethanethioate
SMILESCCCCc1ccccc1CC(=O)SC
InChIInChI=1S/C13H18OS/c1-3-4-7-11-8-5-6-9-12(11)10-13(14)15-2/h5-6,8-9H,3-4,7,10H2,1-2H3
InChIKeyORTCOTKLIIHUQG-UHFFFAOYSA-N
MW222.35 g/mol
LogP3.46
Rot. Bonds5

About S-methyl 2-(2-butylphenyl)ethanethioate

S-methyl 2-(2-butylphenyl)ethanethioate (PubChem CID 169145203) has the molecular formula C13H18OS and a molecular weight of 222.35 g/mol. Its IUPAC name is S-methyl 2-(2-butylphenyl)ethanethioate.

Molecular Properties

Compound NameS-methyl 2-(2-butylphenyl)ethanethioate
PubChem CID169145203
Molecular FormulaC13H18OS
Molecular Weight222.35 g/mol
Exact Mass222.11
IUPAC NameS-methyl 2-(2-butylphenyl)ethanethioate
SMILESCCCCc1ccccc1CC(=O)SC
InChIInChI=1S/C13H18OS/c1-3-4-7-11-8-5-6-9-12(11)10-13(14)15-2/h5-6,8-9H,3-4,7,10H2,1-2H3
InChIKeyORTCOTKLIIHUQG-UHFFFAOYSA-N
XLogP3.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.35
LogP ≤ 53.46
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

CID 159940559
CID 159940559
methyl 2-(2-butylphenyl)acetate
CID 141125258
carbonic acid;1,2-dihexylbenzene
CID 174444225
carbonic acid;1,2-dioctylbenzene
CID 174715227
1-butyl-2-(2-methylidenebut-3-enyl)benzene
CID 140596675
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070
1,2-di(undecyl)benzene
CID 3019479
azane;2-butylbenzoic acid
CID 174819524
2-butylbenzamide
CID 15468173

Frequently Asked Questions

What is the IUPAC name of S-methyl 2-(2-butylphenyl)ethanethioate?
The IUPAC name of S-methyl 2-(2-butylphenyl)ethanethioate (CID 169145203) is S-methyl 2-(2-butylphenyl)ethanethioate.
What is the SMILES notation for S-methyl 2-(2-butylphenyl)ethanethioate?
The canonical SMILES for S-methyl 2-(2-butylphenyl)ethanethioate is CCCCc1ccccc1CC(=O)SC.
What is the InChIKey of S-methyl 2-(2-butylphenyl)ethanethioate?
The InChIKey is ORTCOTKLIIHUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18OS/c1-3-4-7-11-8-5-6-9-12(11)10-13(14)15-2/h5-6,8-9H,3-4,7,10H2,1-2H3.
What are the key properties of S-methyl 2-(2-butylphenyl)ethanethioate?
S-methyl 2-(2-butylphenyl)ethanethioate has a molecular weight of 222.35 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 2-(2-butylphenyl)ethanethioate is sourced from PubChem (CID 169145203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).