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

C16H32OS — CID 20582803

IUPAC2-decyl-4,4-dimethyl-1,3-oxathiane
SMILESCCCCCCCCCCC1OCCC(C)(C)S1
InChIInChI=1S/C16H32OS/c1-4-5-6-7-8-9-10-11-12-15-17-14-13-16(2,3)18-15/h15H,4-14H2,1-3H3
InChIKeyAPILDVNCTCPFCZ-UHFFFAOYSA-N
MW272.50 g/mol
LogP5.78
Rot. Bonds9

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

2-decyl-4,4-dimethyl-1,3-oxathiane (PubChem CID 20582803) has the molecular formula C16H32OS and a molecular weight of 272.50 g/mol. Its IUPAC name is 2-decyl-4,4-dimethyl-1,3-oxathiane.

Molecular Properties

Compound Name2-decyl-4,4-dimethyl-1,3-oxathiane
PubChem CID20582803
Molecular FormulaC16H32OS
Molecular Weight272.50 g/mol
Exact Mass272.22
IUPAC Name2-decyl-4,4-dimethyl-1,3-oxathiane
SMILESCCCCCCCCCCC1OCCC(C)(C)S1
InChIInChI=1S/C16H32OS/c1-4-5-6-7-8-9-10-11-12-15-17-14-13-16(2,3)18-15/h15H,4-14H2,1-3H3
InChIKeyAPILDVNCTCPFCZ-UHFFFAOYSA-N
XLogP5.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.50
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-decyl-4,4-dimethyl-1,3-oxathiane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-decyl-4,4-dimethyl-1,3-oxathiane?
The IUPAC name of 2-decyl-4,4-dimethyl-1,3-oxathiane (CID 20582803) is 2-decyl-4,4-dimethyl-1,3-oxathiane.
What is the SMILES notation for 2-decyl-4,4-dimethyl-1,3-oxathiane?
The canonical SMILES for 2-decyl-4,4-dimethyl-1,3-oxathiane is CCCCCCCCCCC1OCCC(C)(C)S1.
What is the InChIKey of 2-decyl-4,4-dimethyl-1,3-oxathiane?
The InChIKey is APILDVNCTCPFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32OS/c1-4-5-6-7-8-9-10-11-12-15-17-14-13-16(2,3)18-15/h15H,4-14H2,1-3H3.
What are the key properties of 2-decyl-4,4-dimethyl-1,3-oxathiane?
2-decyl-4,4-dimethyl-1,3-oxathiane has a molecular weight of 272.50 g/mol, XLogP of 5.78, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decyl-4,4-dimethyl-1,3-oxathiane is sourced from PubChem (CID 20582803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).