1-(4-methoxycyclohexyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one

C15H27O2S+ — CID 140527458

IUPAC1-(4-methoxycyclohexyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one
SMILESCOC1CCC(C(=O)C(C)(C)[S+]2CCCC2)CC1
InChIInChI=1S/C15H27O2S/c1-15(2,18-10-4-5-11-18)14(16)12-6-8-13(17-3)9-7-12/h12-13H,4-11H2,1-3H3/q+1
InChIKeyUZXBXKDKMVPQKQ-UHFFFAOYSA-N
MW271.45 g/mol
LogP2.95
Rot. Bonds4

About 1-(4-methoxycyclohexyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one

1-(4-methoxycyclohexyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one (PubChem CID 140527458) has the molecular formula C15H27O2S+ and a molecular weight of 271.45 g/mol. Its IUPAC name is 1-(4-methoxycyclohexyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-methoxycyclohexyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one
PubChem CID140527458
Molecular FormulaC15H27O2S+
Molecular Weight271.45 g/mol
Exact Mass271.17
IUPAC Name1-(4-methoxycyclohexyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one
SMILESCOC1CCC(C(=O)C(C)(C)[S+]2CCCC2)CC1
InChIInChI=1S/C15H27O2S/c1-15(2,18-10-4-5-11-18)14(16)12-6-8-13(17-3)9-7-12/h12-13H,4-11H2,1-3H3/q+1
InChIKeyUZXBXKDKMVPQKQ-UHFFFAOYSA-N
XLogP2.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.45
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxycyclohexyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one?
The IUPAC name of 1-(4-methoxycyclohexyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one (CID 140527458) is 1-(4-methoxycyclohexyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one.
What is the SMILES notation for 1-(4-methoxycyclohexyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one?
The canonical SMILES for 1-(4-methoxycyclohexyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one is COC1CCC(C(=O)C(C)(C)[S+]2CCCC2)CC1.
What is the InChIKey of 1-(4-methoxycyclohexyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one?
The InChIKey is UZXBXKDKMVPQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27O2S/c1-15(2,18-10-4-5-11-18)14(16)12-6-8-13(17-3)9-7-12/h12-13H,4-11H2,1-3H3/q+1.
What are the key properties of 1-(4-methoxycyclohexyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one?
1-(4-methoxycyclohexyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one has a molecular weight of 271.45 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxycyclohexyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one is sourced from PubChem (CID 140527458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).