ethyl 2-methyl-2-(4-propylbenzenecarbothioyl)sulfanylpropanoate

C16H22O2S2 — CID 122588545

IUPACethyl 2-methyl-2-(4-propylbenzenecarbothioyl)sulfanylpropanoate
SMILESCCCc1ccc(C(=S)SC(C)(C)C(=O)OCC)cc1
InChIInChI=1S/C16H22O2S2/c1-5-7-12-8-10-13(11-9-12)14(19)20-16(3,4)15(17)18-6-2/h8-11H,5-7H2,1-4H3
InChIKeyIDTUSYADJXJICL-UHFFFAOYSA-N
MW310.48 g/mol
LogP4.39
Rot. Bonds6

About ethyl 2-methyl-2-(4-propylbenzenecarbothioyl)sulfanylpropanoate

ethyl 2-methyl-2-(4-propylbenzenecarbothioyl)sulfanylpropanoate (PubChem CID 122588545) has the molecular formula C16H22O2S2 and a molecular weight of 310.48 g/mol. Its IUPAC name is ethyl 2-methyl-2-(4-propylbenzenecarbothioyl)sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-(4-propylbenzenecarbothioyl)sulfanylpropanoate
PubChem CID122588545
Molecular FormulaC16H22O2S2
Molecular Weight310.48 g/mol
Exact Mass310.11
IUPAC Nameethyl 2-methyl-2-(4-propylbenzenecarbothioyl)sulfanylpropanoate
SMILESCCCc1ccc(C(=S)SC(C)(C)C(=O)OCC)cc1
InChIInChI=1S/C16H22O2S2/c1-5-7-12-8-10-13(11-9-12)14(19)20-16(3,4)15(17)18-6-2/h8-11H,5-7H2,1-4H3
InChIKeyIDTUSYADJXJICL-UHFFFAOYSA-N
XLogP4.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-chlorobenzenecarbothioyl)sulfanyl-2-methylpropanoate
CID 122588359
O-ethyl 2,2-dimethyl-4-oxo-4-(4-propylphenyl)butanethioate
CID 142771365
ethyl 2-oxo-2-(4-propylphenyl)acetate
CID 2758899
fluoro 2-(benzenecarbonothioylsulfanyl)-2-methylpropanoate
CID 144720077
(1-ethoxy-1-oxo-2-phenylpropan-2-yl) 4-propylbenzoate
CID 175353195
O-ethyl 5-tert-butyl-3-methyl-2-(4-propylbenzoyl)benzenecarbothioate
CID 142771295
ethyl (Z)-2,2-difluoro-4-(4-propylphenyl)but-3-enoate
CID 163210304
ethyl 2,2-difluoro-2-(4-propylphenoxy)acetate
CID 66453939
ethane;4-propylbenzoic acid
CID 91047964
4-amino-3,3-dimethyl-1-(4-propylphenyl)butan-1-one
CID 116916455
methyl 2,2-dimethyl-3-oxo-3-(4-propylphenyl)propanoate
CID 116919228
ethyl 5-[4-(5-ethoxy-4,4-dimethyl-5-oxopentyl)phenyl]-2,2-dimethylpentanoate
CID 15721442

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-(4-propylbenzenecarbothioyl)sulfanylpropanoate?
The IUPAC name of ethyl 2-methyl-2-(4-propylbenzenecarbothioyl)sulfanylpropanoate (CID 122588545) is ethyl 2-methyl-2-(4-propylbenzenecarbothioyl)sulfanylpropanoate.
What is the SMILES notation for ethyl 2-methyl-2-(4-propylbenzenecarbothioyl)sulfanylpropanoate?
The canonical SMILES for ethyl 2-methyl-2-(4-propylbenzenecarbothioyl)sulfanylpropanoate is CCCc1ccc(C(=S)SC(C)(C)C(=O)OCC)cc1.
What is the InChIKey of ethyl 2-methyl-2-(4-propylbenzenecarbothioyl)sulfanylpropanoate?
The InChIKey is IDTUSYADJXJICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2S2/c1-5-7-12-8-10-13(11-9-12)14(19)20-16(3,4)15(17)18-6-2/h8-11H,5-7H2,1-4H3.
What are the key properties of ethyl 2-methyl-2-(4-propylbenzenecarbothioyl)sulfanylpropanoate?
ethyl 2-methyl-2-(4-propylbenzenecarbothioyl)sulfanylpropanoate has a molecular weight of 310.48 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-(4-propylbenzenecarbothioyl)sulfanylpropanoate is sourced from PubChem (CID 122588545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).