3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2-dimethylpentane

Name: 3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2-dimethylpentane — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₆H₃₄O₃S — CID 158851341

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

IUPAC3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2-dimethylpentane

SMILESCCC(CS(=O)(=O)CCCOCC(C)(C)C)C(C)(C)C

InChIInChI=1S/C16H34O3S/c1-8-14(16(5,6)7)12-20(17,18)11-9-10-19-13-15(2,3)4/h14H,8-13H2,1-7H3

InChIKeyQCHUGFAYZOPBKE-UHFFFAOYSA-N

MW306.51 g/mol

LogP3.93

Rot. Bonds8

About 3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2-dimethylpentane

3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2-dimethylpentane (PubChem CID 158851341) has the molecular formula C₁₆H₃₄O₃S and a molecular weight of 306.51 g/mol. Its IUPAC name is 3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2-dimethylpentane.

Molecular Properties

Compound Name	3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2-dimethylpentane
PubChem CID	158851341
Molecular Formula	C₁₆H₃₄O₃S
Molecular Weight	306.51 g/mol
Exact Mass	306.22
IUPAC Name	3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2-dimethylpentane
SMILES	CCC(CS(=O)(=O)CCCOCC(C)(C)C)C(C)(C)C
InChI	InChI=1S/C16H34O3S/c1-8-14(16(5,6)7)12-20(17,18)11-9-10-19-13-15(2,3)4/h14H,8-13H2,1-7H3
InChIKey	QCHUGFAYZOPBKE-UHFFFAOYSA-N
XLogP	3.93
TPSA	43.37 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	8
Heavy Atoms	20
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	306.51
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2-dimethylpentane?

The IUPAC name of 3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2-dimethylpentane (CID 158851341) is 3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2-dimethylpentane.

What is the SMILES notation for 3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2-dimethylpentane?

The canonical SMILES for 3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2-dimethylpentane is CCC(CS(=O)(=O)CCCOCC(C)(C)C)C(C)(C)C.

What is the InChIKey of 3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2-dimethylpentane?

The InChIKey is QCHUGFAYZOPBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O3S/c1-8-14(16(5,6)7)12-20(17,18)11-9-10-19-13-15(2,3)4/h14H,8-13H2,1-7H3.

What are the key properties of 3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2-dimethylpentane?

3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2-dimethylpentane has a molecular weight of 306.51 g/mol, XLogP of 3.93, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2-dimethylpentane is sourced from PubChem (CID 158851341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 158851341 — identifiers, structure, computed properties (public domain)

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