tert-butyl 3-(3-methylphenyl)sulfinylpropanoate

C14H20O3S — CID 116662502

IUPACtert-butyl 3-(3-methylphenyl)sulfinylpropanoate
SMILESCc1cccc(S(=O)CCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C14H20O3S/c1-11-6-5-7-12(10-11)18(16)9-8-13(15)17-14(2,3)4/h5-7,10H,8-9H2,1-4H3
InChIKeyKQSZXOKOVNKXEH-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.83
Rot. Bonds4

About tert-butyl 3-(3-methylphenyl)sulfinylpropanoate

tert-butyl 3-(3-methylphenyl)sulfinylpropanoate (PubChem CID 116662502) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is tert-butyl 3-(3-methylphenyl)sulfinylpropanoate.

Molecular Properties

Compound Nametert-butyl 3-(3-methylphenyl)sulfinylpropanoate
PubChem CID116662502
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Nametert-butyl 3-(3-methylphenyl)sulfinylpropanoate
SMILESCc1cccc(S(=O)CCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C14H20O3S/c1-11-6-5-7-12(10-11)18(16)9-8-13(15)17-14(2,3)4/h5-7,10H,8-9H2,1-4H3
InChIKeyKQSZXOKOVNKXEH-UHFFFAOYSA-N
XLogP2.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(2-methylphenyl)sulfinylpropanoate
CID 116662500
1-(4-fluorophenyl)-3-(3-methylphenyl)sulfinylpropan-1-one
CID 64640763
ethyl 3-(3-chlorophenyl)sulfinylpropanoate
CID 62645969
N-methyl-2-(3-methylphenyl)sulfinylethanamine
CID 64655016
tert-butyl 4-[methyl-[(3-methylphenyl)methyl]amino]-4-oxobutanoate
CID 106707109
4-(3-methylphenyl)sulfinylbutan-1-amine
CID 81333367
4-(3-methylphenyl)sulfinylbutan-2-amine
CID 64654610
tert-butyl 3-(2-nitrophenyl)sulfinylpropanoate
CID 116662494
tert-butyl 3-[(3-methylphenyl)methoxycarbonylamino]propanoate
CID 146559295
1-methyl-3-[(S)-3-propan-2-yloxypropylsulfinyl]benzene
CID 99859224
tert-butyl 2-[2-(3-methylphenyl)ethylamino]acetate
CID 62313916
tert-butyl 2-[tert-butyl-(3-methylphenyl)sulfonylamino]acetate
CID 3390799

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-methylphenyl)sulfinylpropanoate?
The IUPAC name of tert-butyl 3-(3-methylphenyl)sulfinylpropanoate (CID 116662502) is tert-butyl 3-(3-methylphenyl)sulfinylpropanoate.
What is the SMILES notation for tert-butyl 3-(3-methylphenyl)sulfinylpropanoate?
The canonical SMILES for tert-butyl 3-(3-methylphenyl)sulfinylpropanoate is Cc1cccc(S(=O)CCC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 3-(3-methylphenyl)sulfinylpropanoate?
The InChIKey is KQSZXOKOVNKXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S/c1-11-6-5-7-12(10-11)18(16)9-8-13(15)17-14(2,3)4/h5-7,10H,8-9H2,1-4H3.
What are the key properties of tert-butyl 3-(3-methylphenyl)sulfinylpropanoate?
tert-butyl 3-(3-methylphenyl)sulfinylpropanoate has a molecular weight of 268.38 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-methylphenyl)sulfinylpropanoate is sourced from PubChem (CID 116662502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).