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

C9H18OS — CID 560097

IUPAC2,2-dimethyl-4-propyl-1,3-oxathiane
SMILESCCCC1CCOC(C)(C)S1
InChIInChI=1S/C9H18OS/c1-4-5-8-6-7-10-9(2,3)11-8/h8H,4-7H2,1-3H3
InChIKeyXMTUCIBCMVZNHW-UHFFFAOYSA-N
MW174.31 g/mol
LogP3.04
Rot. Bonds2

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

2,2-dimethyl-4-propyl-1,3-oxathiane (PubChem CID 560097) has the molecular formula C9H18OS and a molecular weight of 174.31 g/mol. Its IUPAC name is 2,2-dimethyl-4-propyl-1,3-oxathiane.

Molecular Properties

Compound Name2,2-dimethyl-4-propyl-1,3-oxathiane
PubChem CID560097
Molecular FormulaC9H18OS
Molecular Weight174.31 g/mol
Exact Mass174.11
IUPAC Name2,2-dimethyl-4-propyl-1,3-oxathiane
SMILESCCCC1CCOC(C)(C)S1
InChIInChI=1S/C9H18OS/c1-4-5-8-6-7-10-9(2,3)11-8/h8H,4-7H2,1-3H3
InChIKeyXMTUCIBCMVZNHW-UHFFFAOYSA-N
XLogP3.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-propyl-1,3-oxathiane?
The IUPAC name of 2,2-dimethyl-4-propyl-1,3-oxathiane (CID 560097) is 2,2-dimethyl-4-propyl-1,3-oxathiane.
What is the SMILES notation for 2,2-dimethyl-4-propyl-1,3-oxathiane?
The canonical SMILES for 2,2-dimethyl-4-propyl-1,3-oxathiane is CCCC1CCOC(C)(C)S1.
What is the InChIKey of 2,2-dimethyl-4-propyl-1,3-oxathiane?
The InChIKey is XMTUCIBCMVZNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18OS/c1-4-5-8-6-7-10-9(2,3)11-8/h8H,4-7H2,1-3H3.
What are the key properties of 2,2-dimethyl-4-propyl-1,3-oxathiane?
2,2-dimethyl-4-propyl-1,3-oxathiane has a molecular weight of 174.31 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-propyl-1,3-oxathiane is sourced from PubChem (CID 560097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).