(2S,5R)-2-hexyl-5-methyl-1,3-oxathiane

C11H22OS — CID 23240277

IUPAC(2S,5R)-2-hexyl-5-methyl-1,3-oxathiane
SMILESCCCCCC[C@H]1OC[C@@H](C)CS1
InChIInChI=1S/C11H22OS/c1-3-4-5-6-7-11-12-8-10(2)9-13-11/h10-11H,3-9H2,1-2H3/t10-,11+/m1/s1
InChIKeyIABKNRSWBCBJPJ-MNOVXSKESA-N
MW202.36 g/mol
LogP3.68
Rot. Bonds5

About (2S,5R)-2-hexyl-5-methyl-1,3-oxathiane

(2S,5R)-2-hexyl-5-methyl-1,3-oxathiane (PubChem CID 23240277) has the molecular formula C11H22OS and a molecular weight of 202.36 g/mol. Its IUPAC name is (2S,5R)-2-hexyl-5-methyl-1,3-oxathiane.

Molecular Properties

Compound Name(2S,5R)-2-hexyl-5-methyl-1,3-oxathiane
PubChem CID23240277
Molecular FormulaC11H22OS
Molecular Weight202.36 g/mol
Exact Mass202.14
IUPAC Name(2S,5R)-2-hexyl-5-methyl-1,3-oxathiane
SMILESCCCCCC[C@H]1OC[C@@H](C)CS1
InChIInChI=1S/C11H22OS/c1-3-4-5-6-7-11-12-8-10(2)9-13-11/h10-11H,3-9H2,1-2H3/t10-,11+/m1/s1
InChIKeyIABKNRSWBCBJPJ-MNOVXSKESA-N
XLogP3.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.36
LogP ≤ 53.68
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 (2S,5R)-2-hexyl-5-methyl-1,3-oxathiane?
The IUPAC name of (2S,5R)-2-hexyl-5-methyl-1,3-oxathiane (CID 23240277) is (2S,5R)-2-hexyl-5-methyl-1,3-oxathiane.
What is the SMILES notation for (2S,5R)-2-hexyl-5-methyl-1,3-oxathiane?
The canonical SMILES for (2S,5R)-2-hexyl-5-methyl-1,3-oxathiane is CCCCCC[C@H]1OC[C@@H](C)CS1.
What is the InChIKey of (2S,5R)-2-hexyl-5-methyl-1,3-oxathiane?
The InChIKey is IABKNRSWBCBJPJ-MNOVXSKESA-N. The full InChI is InChI=1S/C11H22OS/c1-3-4-5-6-7-11-12-8-10(2)9-13-11/h10-11H,3-9H2,1-2H3/t10-,11+/m1/s1.
What are the key properties of (2S,5R)-2-hexyl-5-methyl-1,3-oxathiane?
(2S,5R)-2-hexyl-5-methyl-1,3-oxathiane has a molecular weight of 202.36 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-hexyl-5-methyl-1,3-oxathiane is sourced from PubChem (CID 23240277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).