4-(2-propan-2-yloxyethyl)thiane 1-oxide

C10H20O2S — CID 155301200

IUPAC4-(2-propan-2-yloxyethyl)thiane 1-oxide
SMILESCC(C)OCCC1CCS(=O)CC1
InChIInChI=1S/C10H20O2S/c1-9(2)12-6-3-10-4-7-13(11)8-5-10/h9-10H,3-8H2,1-2H3
InChIKeyAJAQSPTUVIIBGK-UHFFFAOYSA-N
MW204.33 g/mol
LogP1.96
Rot. Bonds4

About 4-(2-propan-2-yloxyethyl)thiane 1-oxide

4-(2-propan-2-yloxyethyl)thiane 1-oxide (PubChem CID 155301200) has the molecular formula C10H20O2S and a molecular weight of 204.33 g/mol. Its IUPAC name is 4-(2-propan-2-yloxyethyl)thiane 1-oxide.

Molecular Properties

Compound Name4-(2-propan-2-yloxyethyl)thiane 1-oxide
PubChem CID155301200
Molecular FormulaC10H20O2S
Molecular Weight204.33 g/mol
Exact Mass204.12
IUPAC Name4-(2-propan-2-yloxyethyl)thiane 1-oxide
SMILESCC(C)OCCC1CCS(=O)CC1
InChIInChI=1S/C10H20O2S/c1-9(2)12-6-3-10-4-7-13(11)8-5-10/h9-10H,3-8H2,1-2H3
InChIKeyAJAQSPTUVIIBGK-UHFFFAOYSA-N
XLogP1.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.33
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-propan-2-yloxyethyl)thiane 1-oxide?
The IUPAC name of 4-(2-propan-2-yloxyethyl)thiane 1-oxide (CID 155301200) is 4-(2-propan-2-yloxyethyl)thiane 1-oxide.
What is the SMILES notation for 4-(2-propan-2-yloxyethyl)thiane 1-oxide?
The canonical SMILES for 4-(2-propan-2-yloxyethyl)thiane 1-oxide is CC(C)OCCC1CCS(=O)CC1.
What is the InChIKey of 4-(2-propan-2-yloxyethyl)thiane 1-oxide?
The InChIKey is AJAQSPTUVIIBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2S/c1-9(2)12-6-3-10-4-7-13(11)8-5-10/h9-10H,3-8H2,1-2H3.
What are the key properties of 4-(2-propan-2-yloxyethyl)thiane 1-oxide?
4-(2-propan-2-yloxyethyl)thiane 1-oxide has a molecular weight of 204.33 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-propan-2-yloxyethyl)thiane 1-oxide is sourced from PubChem (CID 155301200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).