Methyl 2-tert-butylsulfanyl-2-methylpropanoate

Name: Methyl 2-tert-butylsulfanyl-2-methylpropanoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₉H₁₈O₂S — CID 116853921

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

IUPACmethyl 2-tert-butylsulfanyl-2-methylpropanoate

SMILESCOC(=O)C(C)(C)SC(C)(C)C

InChIInChI=1S/C9H18O2S/c1-8(2,3)12-9(4,5)7(10)11-6/h1-6H3

InChIKeyGXFJWOGLVWXZKH-UHFFFAOYSA-N

MW190.31 g/mol

LogP2.47

Rot. Bonds2

About Methyl 2-tert-butylsulfanyl-2-methylpropanoate

Methyl 2-tert-butylsulfanyl-2-methylpropanoate (PubChem CID 116853921) has the molecular formula C₉H₁₈O₂S and a molecular weight of 190.31 g/mol. Its IUPAC name is methyl 2-tert-butylsulfanyl-2-methylpropanoate.

Molecular Properties

Compound Name	Methyl 2-tert-butylsulfanyl-2-methylpropanoate
PubChem CID	116853921
Molecular Formula	C₉H₁₈O₂S
Molecular Weight	190.31 g/mol
Exact Mass	190.10
IUPAC Name	methyl 2-tert-butylsulfanyl-2-methylpropanoate
SMILES	COC(=O)C(C)(C)SC(C)(C)C
InChI	InChI=1S/C9H18O2S/c1-8(2,3)12-9(4,5)7(10)11-6/h1-6H3
InChIKey	GXFJWOGLVWXZKH-UHFFFAOYSA-N
XLogP	2.47
TPSA	26.30 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	2
Heavy Atoms	12
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	190.31
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of Methyl 2-tert-butylsulfanyl-2-methylpropanoate?

The IUPAC name of Methyl 2-tert-butylsulfanyl-2-methylpropanoate (CID 116853921) is methyl 2-tert-butylsulfanyl-2-methylpropanoate.

What is the SMILES notation for Methyl 2-tert-butylsulfanyl-2-methylpropanoate?

The canonical SMILES for Methyl 2-tert-butylsulfanyl-2-methylpropanoate is COC(=O)C(C)(C)SC(C)(C)C.

What is the InChIKey of Methyl 2-tert-butylsulfanyl-2-methylpropanoate?

The InChIKey is GXFJWOGLVWXZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2S/c1-8(2,3)12-9(4,5)7(10)11-6/h1-6H3.

What are the key properties of Methyl 2-tert-butylsulfanyl-2-methylpropanoate?

Methyl 2-tert-butylsulfanyl-2-methylpropanoate has a molecular weight of 190.31 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 2-tert-butylsulfanyl-2-methylpropanoate is sourced from PubChem (CID 116853921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 116853921 — identifiers, structure, computed properties (public domain)

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