propyl 2-[4-(2-chloroacetyl)phenyl]sulfanylpropanoate

C14H17ClO3S — CID 82165596

IUPACpropyl 2-[4-(2-chloroacetyl)phenyl]sulfanylpropanoate
SMILESCCCOC(=O)C(C)Sc1ccc(C(=O)CCl)cc1
InChIInChI=1S/C14H17ClO3S/c1-3-8-18-14(17)10(2)19-12-6-4-11(5-7-12)13(16)9-15/h4-7,10H,3,8-9H2,1-2H3
InChIKeyNJTZVNDKSKYFJS-UHFFFAOYSA-N
MW300.81 g/mol
LogP3.54
Rot. Bonds7

About propyl 2-[4-(2-chloroacetyl)phenyl]sulfanylpropanoate

propyl 2-[4-(2-chloroacetyl)phenyl]sulfanylpropanoate (PubChem CID 82165596) has the molecular formula C14H17ClO3S and a molecular weight of 300.81 g/mol. Its IUPAC name is propyl 2-[4-(2-chloroacetyl)phenyl]sulfanylpropanoate.

Molecular Properties

Compound Namepropyl 2-[4-(2-chloroacetyl)phenyl]sulfanylpropanoate
PubChem CID82165596
Molecular FormulaC14H17ClO3S
Molecular Weight300.81 g/mol
Exact Mass300.06
IUPAC Namepropyl 2-[4-(2-chloroacetyl)phenyl]sulfanylpropanoate
SMILESCCCOC(=O)C(C)Sc1ccc(C(=O)CCl)cc1
InChIInChI=1S/C14H17ClO3S/c1-3-8-18-14(17)10(2)19-12-6-4-11(5-7-12)13(16)9-15/h4-7,10H,3,8-9H2,1-2H3
InChIKeyNJTZVNDKSKYFJS-UHFFFAOYSA-N
XLogP3.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propyl 2-(4-butanoylphenyl)sulfanylpropanoate
CID 82164649
3-(4-propanoylphenyl)sulfanylbutan-2-one
CID 82164508
2-ethoxyethyl 2-phenylsulfanylpropanoate
CID 78832473
ethyl 2-[4-(trifluoromethoxy)phenyl]sulfanylpropanoate
CID 138972233
2-[4-[1-(2-methoxyethoxy)-1-oxopropan-2-yl]sulfanylphenyl]acetic acid
CID 82365852
ethyl (2R)-2-[4-(4-hexoxyphenyl)phenyl]sulfanylpropanoate
CID 70387437
1-(4-propan-2-ylsulfanylphenyl)pentan-1-one
CID 82164783
[2-(4-acetylanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate
CID 7821261
2-(3-chloro-4-hydroxyphenyl)sulfanylethyl 2-(3-chloro-4-hydroxyphenyl)sulfanylpropanoate
CID 54091421
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate
CID 7821284
N-butyl-2-(4-methoxyphenyl)sulfanylpropanamide
CID 43876418
N-butyl-2-[4-(2-chloroacetyl)phenyl]sulfanylacetamide
CID 82165584

Frequently Asked Questions

What is the IUPAC name of propyl 2-[4-(2-chloroacetyl)phenyl]sulfanylpropanoate?
The IUPAC name of propyl 2-[4-(2-chloroacetyl)phenyl]sulfanylpropanoate (CID 82165596) is propyl 2-[4-(2-chloroacetyl)phenyl]sulfanylpropanoate.
What is the SMILES notation for propyl 2-[4-(2-chloroacetyl)phenyl]sulfanylpropanoate?
The canonical SMILES for propyl 2-[4-(2-chloroacetyl)phenyl]sulfanylpropanoate is CCCOC(=O)C(C)Sc1ccc(C(=O)CCl)cc1.
What is the InChIKey of propyl 2-[4-(2-chloroacetyl)phenyl]sulfanylpropanoate?
The InChIKey is NJTZVNDKSKYFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO3S/c1-3-8-18-14(17)10(2)19-12-6-4-11(5-7-12)13(16)9-15/h4-7,10H,3,8-9H2,1-2H3.
What are the key properties of propyl 2-[4-(2-chloroacetyl)phenyl]sulfanylpropanoate?
propyl 2-[4-(2-chloroacetyl)phenyl]sulfanylpropanoate has a molecular weight of 300.81 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[4-(2-chloroacetyl)phenyl]sulfanylpropanoate is sourced from PubChem (CID 82165596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).