4,4-dimethyl-2-pentyl-1,3-oxathiane

C11H22OS — CID 70178277

IUPAC4,4-dimethyl-2-pentyl-1,3-oxathiane
SMILESCCCCCC1OCCC(C)(C)S1
InChIInChI=1S/C11H22OS/c1-4-5-6-7-10-12-9-8-11(2,3)13-10/h10H,4-9H2,1-3H3
InChIKeyAVSKSLKTGVGUAL-UHFFFAOYSA-N
MW202.36 g/mol
LogP3.82
Rot. Bonds4

About 4,4-dimethyl-2-pentyl-1,3-oxathiane

4,4-dimethyl-2-pentyl-1,3-oxathiane (PubChem CID 70178277) has the molecular formula C11H22OS and a molecular weight of 202.36 g/mol. Its IUPAC name is 4,4-dimethyl-2-pentyl-1,3-oxathiane.

Molecular Properties

Compound Name4,4-dimethyl-2-pentyl-1,3-oxathiane
PubChem CID70178277
Molecular FormulaC11H22OS
Molecular Weight202.36 g/mol
Exact Mass202.14
IUPAC Name4,4-dimethyl-2-pentyl-1,3-oxathiane
SMILESCCCCCC1OCCC(C)(C)S1
InChIInChI=1S/C11H22OS/c1-4-5-6-7-10-12-9-8-11(2,3)13-10/h10H,4-9H2,1-3H3
InChIKeyAVSKSLKTGVGUAL-UHFFFAOYSA-N
XLogP3.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.36
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-pentyl-1,3-oxathiane?
The IUPAC name of 4,4-dimethyl-2-pentyl-1,3-oxathiane (CID 70178277) is 4,4-dimethyl-2-pentyl-1,3-oxathiane.
What is the SMILES notation for 4,4-dimethyl-2-pentyl-1,3-oxathiane?
The canonical SMILES for 4,4-dimethyl-2-pentyl-1,3-oxathiane is CCCCCC1OCCC(C)(C)S1.
What is the InChIKey of 4,4-dimethyl-2-pentyl-1,3-oxathiane?
The InChIKey is AVSKSLKTGVGUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22OS/c1-4-5-6-7-10-12-9-8-11(2,3)13-10/h10H,4-9H2,1-3H3.
What are the key properties of 4,4-dimethyl-2-pentyl-1,3-oxathiane?
4,4-dimethyl-2-pentyl-1,3-oxathiane has a molecular weight of 202.36 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-pentyl-1,3-oxathiane is sourced from PubChem (CID 70178277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).