2-hex-5-ynyl-5-propan-2-yl-1,3-oxathiane 3,3-dioxide

C13H22O3S — CID 19990635

IUPAC2-hex-5-ynyl-5-propan-2-yl-1,3-oxathiane 3,3-dioxide
SMILESC#CCCCCC1OCC(C(C)C)CS1(=O)=O
InChIInChI=1S/C13H22O3S/c1-4-5-6-7-8-13-16-9-12(11(2)3)10-17(13,14)15/h1,11-13H,5-10H2,2-3H3
InChIKeySYWUATFBLDDENO-UHFFFAOYSA-N
MW258.38 g/mol
LogP2.22
Rot. Bonds5

About 2-hex-5-ynyl-5-propan-2-yl-1,3-oxathiane 3,3-dioxide

2-hex-5-ynyl-5-propan-2-yl-1,3-oxathiane 3,3-dioxide (PubChem CID 19990635) has the molecular formula C13H22O3S and a molecular weight of 258.38 g/mol. Its IUPAC name is 2-hex-5-ynyl-5-propan-2-yl-1,3-oxathiane 3,3-dioxide.

Molecular Properties

Compound Name2-hex-5-ynyl-5-propan-2-yl-1,3-oxathiane 3,3-dioxide
PubChem CID19990635
Molecular FormulaC13H22O3S
Molecular Weight258.38 g/mol
Exact Mass258.13
IUPAC Name2-hex-5-ynyl-5-propan-2-yl-1,3-oxathiane 3,3-dioxide
SMILESC#CCCCCC1OCC(C(C)C)CS1(=O)=O
InChIInChI=1S/C13H22O3S/c1-4-5-6-7-8-13-16-9-12(11(2)3)10-17(13,14)15/h1,11-13H,5-10H2,2-3H3
InChIKeySYWUATFBLDDENO-UHFFFAOYSA-N
XLogP2.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.38
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hex-5-ynyl-5-propan-2-yl-1,3-oxathiane 3,3-dioxide?
The IUPAC name of 2-hex-5-ynyl-5-propan-2-yl-1,3-oxathiane 3,3-dioxide (CID 19990635) is 2-hex-5-ynyl-5-propan-2-yl-1,3-oxathiane 3,3-dioxide.
What is the SMILES notation for 2-hex-5-ynyl-5-propan-2-yl-1,3-oxathiane 3,3-dioxide?
The canonical SMILES for 2-hex-5-ynyl-5-propan-2-yl-1,3-oxathiane 3,3-dioxide is C#CCCCCC1OCC(C(C)C)CS1(=O)=O.
What is the InChIKey of 2-hex-5-ynyl-5-propan-2-yl-1,3-oxathiane 3,3-dioxide?
The InChIKey is SYWUATFBLDDENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3S/c1-4-5-6-7-8-13-16-9-12(11(2)3)10-17(13,14)15/h1,11-13H,5-10H2,2-3H3.
What are the key properties of 2-hex-5-ynyl-5-propan-2-yl-1,3-oxathiane 3,3-dioxide?
2-hex-5-ynyl-5-propan-2-yl-1,3-oxathiane 3,3-dioxide has a molecular weight of 258.38 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hex-5-ynyl-5-propan-2-yl-1,3-oxathiane 3,3-dioxide is sourced from PubChem (CID 19990635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).