2-(4-ethynylcyclohexyl)-5-propan-2-yl-1,3-oxathiane

C15H24OS — CID 19990639

IUPAC2-(4-ethynylcyclohexyl)-5-propan-2-yl-1,3-oxathiane
SMILESC#CC1CCC(C2OCC(C(C)C)CS2)CC1
InChIInChI=1S/C15H24OS/c1-4-12-5-7-13(8-6-12)15-16-9-14(10-17-15)11(2)3/h1,11-15H,5-10H2,2-3H3
InChIKeyRLZCONORUWFZGY-UHFFFAOYSA-N
MW252.42 g/mol
LogP3.79
Rot. Bonds2

About 2-(4-ethynylcyclohexyl)-5-propan-2-yl-1,3-oxathiane

2-(4-ethynylcyclohexyl)-5-propan-2-yl-1,3-oxathiane (PubChem CID 19990639) has the molecular formula C15H24OS and a molecular weight of 252.42 g/mol. Its IUPAC name is 2-(4-ethynylcyclohexyl)-5-propan-2-yl-1,3-oxathiane.

Molecular Properties

Compound Name2-(4-ethynylcyclohexyl)-5-propan-2-yl-1,3-oxathiane
PubChem CID19990639
Molecular FormulaC15H24OS
Molecular Weight252.42 g/mol
Exact Mass252.15
IUPAC Name2-(4-ethynylcyclohexyl)-5-propan-2-yl-1,3-oxathiane
SMILESC#CC1CCC(C2OCC(C(C)C)CS2)CC1
InChIInChI=1S/C15H24OS/c1-4-12-5-7-13(8-6-12)15-16-9-14(10-17-15)11(2)3/h1,11-15H,5-10H2,2-3H3
InChIKeyRLZCONORUWFZGY-UHFFFAOYSA-N
XLogP3.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.42
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethynylcyclohexyl)-5-propan-2-yl-1,3-oxathiane?
The IUPAC name of 2-(4-ethynylcyclohexyl)-5-propan-2-yl-1,3-oxathiane (CID 19990639) is 2-(4-ethynylcyclohexyl)-5-propan-2-yl-1,3-oxathiane.
What is the SMILES notation for 2-(4-ethynylcyclohexyl)-5-propan-2-yl-1,3-oxathiane?
The canonical SMILES for 2-(4-ethynylcyclohexyl)-5-propan-2-yl-1,3-oxathiane is C#CC1CCC(C2OCC(C(C)C)CS2)CC1.
What is the InChIKey of 2-(4-ethynylcyclohexyl)-5-propan-2-yl-1,3-oxathiane?
The InChIKey is RLZCONORUWFZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24OS/c1-4-12-5-7-13(8-6-12)15-16-9-14(10-17-15)11(2)3/h1,11-15H,5-10H2,2-3H3.
What are the key properties of 2-(4-ethynylcyclohexyl)-5-propan-2-yl-1,3-oxathiane?
2-(4-ethynylcyclohexyl)-5-propan-2-yl-1,3-oxathiane has a molecular weight of 252.42 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethynylcyclohexyl)-5-propan-2-yl-1,3-oxathiane is sourced from PubChem (CID 19990639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).