1-(3-ethylsulfanylpropoxy)-2,2-dimethylpropane

Name: 1-(3-ethylsulfanylpropoxy)-2,2-dimethylpropane — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₀H₂₂OS — CID 118245617

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

IUPAC1-(3-ethylsulfanylpropoxy)-2,2-dimethylpropane

SMILESCCSCCCOCC(C)(C)C

InChIInChI=1S/C10H22OS/c1-5-12-8-6-7-11-9-10(2,3)4/h5-9H2,1-4H3

InChIKeyIZEMVGRZPMESBX-UHFFFAOYSA-N

MW190.35 g/mol

LogP3.19

Rot. Bonds6

About 1-(3-ethylsulfanylpropoxy)-2,2-dimethylpropane

1-(3-ethylsulfanylpropoxy)-2,2-dimethylpropane (PubChem CID 118245617) has the molecular formula C₁₀H₂₂OS and a molecular weight of 190.35 g/mol. Its IUPAC name is 1-(3-ethylsulfanylpropoxy)-2,2-dimethylpropane.

Molecular Properties

Compound Name	1-(3-ethylsulfanylpropoxy)-2,2-dimethylpropane
PubChem CID	118245617
Molecular Formula	C₁₀H₂₂OS
Molecular Weight	190.35 g/mol
Exact Mass	190.14
IUPAC Name	1-(3-ethylsulfanylpropoxy)-2,2-dimethylpropane
SMILES	CCSCCCOCC(C)(C)C
InChI	InChI=1S/C10H22OS/c1-5-12-8-6-7-11-9-10(2,3)4/h5-9H2,1-4H3
InChIKey	IZEMVGRZPMESBX-UHFFFAOYSA-N
XLogP	3.19
TPSA	9.23 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds	6
Heavy Atoms	12
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	190.35
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfanylpropoxy)-2,2-dimethylpropane?

The IUPAC name of 1-(3-ethylsulfanylpropoxy)-2,2-dimethylpropane (CID 118245617) is 1-(3-ethylsulfanylpropoxy)-2,2-dimethylpropane.

What is the SMILES notation for 1-(3-ethylsulfanylpropoxy)-2,2-dimethylpropane?

The canonical SMILES for 1-(3-ethylsulfanylpropoxy)-2,2-dimethylpropane is CCSCCCOCC(C)(C)C.

What is the InChIKey of 1-(3-ethylsulfanylpropoxy)-2,2-dimethylpropane?

The InChIKey is IZEMVGRZPMESBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22OS/c1-5-12-8-6-7-11-9-10(2,3)4/h5-9H2,1-4H3.

What are the key properties of 1-(3-ethylsulfanylpropoxy)-2,2-dimethylpropane?

1-(3-ethylsulfanylpropoxy)-2,2-dimethylpropane has a molecular weight of 190.35 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-ethylsulfanylpropoxy)-2,2-dimethylpropane is sourced from PubChem (CID 118245617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 118245617 — identifiers, structure, computed properties (public domain)

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