tert-butyl 2-(3-methoxyphenyl)sulfinylpropanoate

C14H20O4S — CID 66338152

IUPACtert-butyl 2-(3-methoxyphenyl)sulfinylpropanoate
SMILESCOc1cccc(S(=O)C(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C14H20O4S/c1-10(13(15)18-14(2,3)4)19(16)12-8-6-7-11(9-12)17-5/h6-10H,1-5H3
InChIKeyBKHHSSYGUVSMDO-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.53
Rot. Bonds4

About tert-butyl 2-(3-methoxyphenyl)sulfinylpropanoate

tert-butyl 2-(3-methoxyphenyl)sulfinylpropanoate (PubChem CID 66338152) has the molecular formula C14H20O4S and a molecular weight of 284.38 g/mol. Its IUPAC name is tert-butyl 2-(3-methoxyphenyl)sulfinylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-(3-methoxyphenyl)sulfinylpropanoate
PubChem CID66338152
Molecular FormulaC14H20O4S
Molecular Weight284.38 g/mol
Exact Mass284.11
IUPAC Nametert-butyl 2-(3-methoxyphenyl)sulfinylpropanoate
SMILESCOc1cccc(S(=O)C(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C14H20O4S/c1-10(13(15)18-14(2,3)4)19(16)12-8-6-7-11(9-12)17-5/h6-10H,1-5H3
InChIKeyBKHHSSYGUVSMDO-UHFFFAOYSA-N
XLogP2.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-(3-methoxyphenyl)sulfinylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-(4-methoxyphenyl)sulfinylpropanoate
CID 66338151
tert-butyl 2-(3-methoxy-N-methylanilino)propanoate
CID 66337235
tert-butyl N-[(1R)-1-(3-methoxyphenyl)ethyl]carbamate
CID 56955216
2-(3-methoxyphenyl)sulfinyl-1-phenylpropan-1-amine
CID 64658938
tert-butyl (3S)-3-amino-3-(3-methoxyphenyl)propanoate
CID 54039799
tert-butyl 2-(3-methylphenoxy)propanoate
CID 66337727
2,3,3-trimethylbutan-2-yl (2S)-2-(3-methoxyphenyl)propanoate
CID 134966872
tert-butyl 2-[3-(trifluoromethyl)phenoxy]propanoate
CID 66339372
(2S)-2-amino-2-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 138393509
2-amino-2-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 129319861
tert-butyl N-[(2S)-1-hydroxy-1-(3-methoxyphenyl)propan-2-yl]carbamate
CID 70799961
2-(3-methoxyanilino)-2,3-dimethylbutanamide
CID 54892227

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-methoxyphenyl)sulfinylpropanoate?
The IUPAC name of tert-butyl 2-(3-methoxyphenyl)sulfinylpropanoate (CID 66338152) is tert-butyl 2-(3-methoxyphenyl)sulfinylpropanoate.
What is the SMILES notation for tert-butyl 2-(3-methoxyphenyl)sulfinylpropanoate?
The canonical SMILES for tert-butyl 2-(3-methoxyphenyl)sulfinylpropanoate is COc1cccc(S(=O)C(C)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 2-(3-methoxyphenyl)sulfinylpropanoate?
The InChIKey is BKHHSSYGUVSMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4S/c1-10(13(15)18-14(2,3)4)19(16)12-8-6-7-11(9-12)17-5/h6-10H,1-5H3.
What are the key properties of tert-butyl 2-(3-methoxyphenyl)sulfinylpropanoate?
tert-butyl 2-(3-methoxyphenyl)sulfinylpropanoate has a molecular weight of 284.38 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-methoxyphenyl)sulfinylpropanoate is sourced from PubChem (CID 66338152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).