2-(2-methylbutyl)-1,3-oxathiane

C9H18OS — CID 19349489

IUPAC2-(2-methylbutyl)-1,3-oxathiane
SMILESCCC(C)CC1OCCCS1
InChIInChI=1S/C9H18OS/c1-3-8(2)7-9-10-5-4-6-11-9/h8-9H,3-7H2,1-2H3
InChIKeyRIHKYRRUPYOQEY-UHFFFAOYSA-N
MW174.31 g/mol
LogP2.90
Rot. Bonds3

About 2-(2-methylbutyl)-1,3-oxathiane

2-(2-methylbutyl)-1,3-oxathiane (PubChem CID 19349489) has the molecular formula C9H18OS and a molecular weight of 174.31 g/mol. Its IUPAC name is 2-(2-methylbutyl)-1,3-oxathiane.

Molecular Properties

Compound Name2-(2-methylbutyl)-1,3-oxathiane
PubChem CID19349489
Molecular FormulaC9H18OS
Molecular Weight174.31 g/mol
Exact Mass174.11
IUPAC Name2-(2-methylbutyl)-1,3-oxathiane
SMILESCCC(C)CC1OCCCS1
InChIInChI=1S/C9H18OS/c1-3-8(2)7-9-10-5-4-6-11-9/h8-9H,3-7H2,1-2H3
InChIKeyRIHKYRRUPYOQEY-UHFFFAOYSA-N
XLogP2.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylbutyl)-1,3-oxathiane?
The IUPAC name of 2-(2-methylbutyl)-1,3-oxathiane (CID 19349489) is 2-(2-methylbutyl)-1,3-oxathiane.
What is the SMILES notation for 2-(2-methylbutyl)-1,3-oxathiane?
The canonical SMILES for 2-(2-methylbutyl)-1,3-oxathiane is CCC(C)CC1OCCCS1.
What is the InChIKey of 2-(2-methylbutyl)-1,3-oxathiane?
The InChIKey is RIHKYRRUPYOQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18OS/c1-3-8(2)7-9-10-5-4-6-11-9/h8-9H,3-7H2,1-2H3.
What are the key properties of 2-(2-methylbutyl)-1,3-oxathiane?
2-(2-methylbutyl)-1,3-oxathiane has a molecular weight of 174.31 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbutyl)-1,3-oxathiane is sourced from PubChem (CID 19349489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).