3,3-diethyl-1-propylsulfanylcyclobutane-1-carboxylic acid

Name: 3,3-diethyl-1-propylsulfanylcyclobutane-1-carboxylic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₂H₂₂O₂S — CID 65129930

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

IUPAC3,3-diethyl-1-propylsulfanylcyclobutane-1-carboxylic acid

SMILESCCCSC1(C(=O)O)CC(CC)(CC)C1

InChIInChI=1S/C12H22O2S/c1-4-7-15-12(10(13)14)8-11(5-2,6-3)9-12/h4-9H2,1-3H3,(H,13,14)

InChIKeyWTSLLAFXWLBMJD-UHFFFAOYSA-N

MW230.37 g/mol

LogP3.55

Rot. Bonds6

About 3,3-diethyl-1-propylsulfanylcyclobutane-1-carboxylic acid

3,3-diethyl-1-propylsulfanylcyclobutane-1-carboxylic acid (PubChem CID 65129930) has the molecular formula C₁₂H₂₂O₂S and a molecular weight of 230.37 g/mol. Its IUPAC name is 3,3-diethyl-1-propylsulfanylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name	3,3-diethyl-1-propylsulfanylcyclobutane-1-carboxylic acid
PubChem CID	65129930
Molecular Formula	C₁₂H₂₂O₂S
Molecular Weight	230.37 g/mol
Exact Mass	230.13
IUPAC Name	3,3-diethyl-1-propylsulfanylcyclobutane-1-carboxylic acid
SMILES	CCCSC1(C(=O)O)CC(CC)(CC)C1
InChI	InChI=1S/C12H22O2S/c1-4-7-15-12(10(13)14)8-11(5-2,6-3)9-12/h4-9H2,1-3H3,(H,13,14)
InChIKey	WTSLLAFXWLBMJD-UHFFFAOYSA-N
XLogP	3.55
TPSA	37.30 Å²
H-Bond Donors	1
H-Bond Acceptors	2
Rotatable Bonds	6
Heavy Atoms	15
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	230.37
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-1-propylsulfanylcyclobutane-1-carboxylic acid?

The IUPAC name of 3,3-diethyl-1-propylsulfanylcyclobutane-1-carboxylic acid (CID 65129930) is 3,3-diethyl-1-propylsulfanylcyclobutane-1-carboxylic acid.

What is the SMILES notation for 3,3-diethyl-1-propylsulfanylcyclobutane-1-carboxylic acid?

The canonical SMILES for 3,3-diethyl-1-propylsulfanylcyclobutane-1-carboxylic acid is CCCSC1(C(=O)O)CC(CC)(CC)C1.

What is the InChIKey of 3,3-diethyl-1-propylsulfanylcyclobutane-1-carboxylic acid?

The InChIKey is WTSLLAFXWLBMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2S/c1-4-7-15-12(10(13)14)8-11(5-2,6-3)9-12/h4-9H2,1-3H3,(H,13,14).

What are the key properties of 3,3-diethyl-1-propylsulfanylcyclobutane-1-carboxylic acid?

3,3-diethyl-1-propylsulfanylcyclobutane-1-carboxylic acid has a molecular weight of 230.37 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-diethyl-1-propylsulfanylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 65129930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 65129930 — identifiers, structure, computed properties (public domain)

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