2-(2,4-dimethylcyclohex-3-en-1-yl)-4,4-dimethyl-1,3-oxathiane

C14H24OS — CID 18539811

IUPAC2-(2,4-dimethylcyclohex-3-en-1-yl)-4,4-dimethyl-1,3-oxathiane
SMILESCC1=CC(C)C(C2OCCC(C)(C)S2)CC1
InChIInChI=1S/C14H24OS/c1-10-5-6-12(11(2)9-10)13-15-8-7-14(3,4)16-13/h9,11-13H,5-8H2,1-4H3
InChIKeySUGONRAQDYCCBX-UHFFFAOYSA-N
MW240.41 g/mol
LogP4.24
Rot. Bonds1

About 2-(2,4-dimethylcyclohex-3-en-1-yl)-4,4-dimethyl-1,3-oxathiane

2-(2,4-dimethylcyclohex-3-en-1-yl)-4,4-dimethyl-1,3-oxathiane (PubChem CID 18539811) has the molecular formula C14H24OS and a molecular weight of 240.41 g/mol. Its IUPAC name is 2-(2,4-dimethylcyclohex-3-en-1-yl)-4,4-dimethyl-1,3-oxathiane.

Molecular Properties

Compound Name2-(2,4-dimethylcyclohex-3-en-1-yl)-4,4-dimethyl-1,3-oxathiane
PubChem CID18539811
Molecular FormulaC14H24OS
Molecular Weight240.41 g/mol
Exact Mass240.15
IUPAC Name2-(2,4-dimethylcyclohex-3-en-1-yl)-4,4-dimethyl-1,3-oxathiane
SMILESCC1=CC(C)C(C2OCCC(C)(C)S2)CC1
InChIInChI=1S/C14H24OS/c1-10-5-6-12(11(2)9-10)13-15-8-7-14(3,4)16-13/h9,11-13H,5-8H2,1-4H3
InChIKeySUGONRAQDYCCBX-UHFFFAOYSA-N
XLogP4.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.41
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylcyclohex-3-en-1-yl)-4,4-dimethyl-1,3-oxathiane?
The IUPAC name of 2-(2,4-dimethylcyclohex-3-en-1-yl)-4,4-dimethyl-1,3-oxathiane (CID 18539811) is 2-(2,4-dimethylcyclohex-3-en-1-yl)-4,4-dimethyl-1,3-oxathiane.
What is the SMILES notation for 2-(2,4-dimethylcyclohex-3-en-1-yl)-4,4-dimethyl-1,3-oxathiane?
The canonical SMILES for 2-(2,4-dimethylcyclohex-3-en-1-yl)-4,4-dimethyl-1,3-oxathiane is CC1=CC(C)C(C2OCCC(C)(C)S2)CC1.
What is the InChIKey of 2-(2,4-dimethylcyclohex-3-en-1-yl)-4,4-dimethyl-1,3-oxathiane?
The InChIKey is SUGONRAQDYCCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24OS/c1-10-5-6-12(11(2)9-10)13-15-8-7-14(3,4)16-13/h9,11-13H,5-8H2,1-4H3.
What are the key properties of 2-(2,4-dimethylcyclohex-3-en-1-yl)-4,4-dimethyl-1,3-oxathiane?
2-(2,4-dimethylcyclohex-3-en-1-yl)-4,4-dimethyl-1,3-oxathiane has a molecular weight of 240.41 g/mol, XLogP of 4.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylcyclohex-3-en-1-yl)-4,4-dimethyl-1,3-oxathiane is sourced from PubChem (CID 18539811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).