Tert-butyl 3-(3-methylphenyl)sulfinylpropanoate

Name: Tert-butyl 3-(3-methylphenyl)sulfinylpropanoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₄H₂₀O₃S — CID 116662502

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 Name	Tert-butyl 3-(3-methylphenyl)sulfinylpropanoate
PubChem CID	116662502
Molecular Formula	C₁₄H₂₀O₃S
Molecular Weight	268.38 g/mol
Exact Mass	268.11
IUPAC Name	tert-butyl 3-(3-methylphenyl)sulfinylpropanoate
SMILES	Cc1cccc(S(=O)CCC(=O)OC(C)(C)C)c1
InChI	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
InChIKey	KQSZXOKOVNKXEH-UHFFFAOYSA-N
XLogP	2.83
TPSA	43.37 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	4
Heavy Atoms	18
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	268.38
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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).

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Sources

PubChem CID 116662502 — identifiers, structure, computed properties (public domain)

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