2-(cyclohexylidenemethoxymethyl)-2-methylthiolane 1-oxide

C13H22O2S — CID 176604351

IUPAC2-(cyclohexylidenemethoxymethyl)-2-methylthiolane 1-oxide
SMILESCC1(COC=C2CCCCC2)CCCS1=O
InChIInChI=1S/C13H22O2S/c1-13(8-5-9-16(13)14)11-15-10-12-6-3-2-4-7-12/h10H,2-9,11H2,1H3
InChIKeyTYYDWWZOWRWBFF-UHFFFAOYSA-N
MW242.38 g/mol
LogP3.15
Rot. Bonds3

About 2-(cyclohexylidenemethoxymethyl)-2-methylthiolane 1-oxide

2-(cyclohexylidenemethoxymethyl)-2-methylthiolane 1-oxide (PubChem CID 176604351) has the molecular formula C13H22O2S and a molecular weight of 242.38 g/mol. Its IUPAC name is 2-(cyclohexylidenemethoxymethyl)-2-methylthiolane 1-oxide.

Molecular Properties

Compound Name2-(cyclohexylidenemethoxymethyl)-2-methylthiolane 1-oxide
PubChem CID176604351
Molecular FormulaC13H22O2S
Molecular Weight242.38 g/mol
Exact Mass242.13
IUPAC Name2-(cyclohexylidenemethoxymethyl)-2-methylthiolane 1-oxide
SMILESCC1(COC=C2CCCCC2)CCCS1=O
InChIInChI=1S/C13H22O2S/c1-13(8-5-9-16(13)14)11-15-10-12-6-3-2-4-7-12/h10H,2-9,11H2,1H3
InChIKeyTYYDWWZOWRWBFF-UHFFFAOYSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.38
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-(cyclopentylidenemethoxymethyl)-2-methylthiocane 1-oxide
CID 176604961
2-(cyclopentylidenemethoxymethyl)-2-methyl-1,4-dithiane 1,4-dioxide
CID 176604236
3-(cyclohexylidenemethoxymethyl)-3-methylthiane 1-oxide
CID 176603125
4-(cyclopentylidenemethoxymethyl)-4-methylthiane 1-oxide
CID 176605172
2-[2-(cyclopentylidenemethoxy)ethyl]-2-methylthiirane 1-oxide
CID 176605208
2-(cyclopentylidenemethoxymethyl)-2-methylthiocane 1,1-dioxide
CID 176604994
4-(cyclopentylidenemethoxymethyl)-4-methylthiane 1,1-dioxide
CID 176603248
2-(cyclohexylidenemethoxymethyl)-2-methylthiane
CID 176605246
3-(cyclopentylidenemethoxymethyl)-3-methylthietane
CID 176603708
2-(cyclopentylidenemethoxymethyl)-2-ethyloxepane
CID 176602930
2-(cyclopentylidenemethoxymethyl)-2-ethylthiane 1,1-dioxide
CID 176603682
3-(cyclopentylidenemethoxymethyl)-3-ethylthietane 1,1-dioxide
CID 176603703

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylidenemethoxymethyl)-2-methylthiolane 1-oxide?
The IUPAC name of 2-(cyclohexylidenemethoxymethyl)-2-methylthiolane 1-oxide (CID 176604351) is 2-(cyclohexylidenemethoxymethyl)-2-methylthiolane 1-oxide.
What is the SMILES notation for 2-(cyclohexylidenemethoxymethyl)-2-methylthiolane 1-oxide?
The canonical SMILES for 2-(cyclohexylidenemethoxymethyl)-2-methylthiolane 1-oxide is CC1(COC=C2CCCCC2)CCCS1=O.
What is the InChIKey of 2-(cyclohexylidenemethoxymethyl)-2-methylthiolane 1-oxide?
The InChIKey is TYYDWWZOWRWBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2S/c1-13(8-5-9-16(13)14)11-15-10-12-6-3-2-4-7-12/h10H,2-9,11H2,1H3.
What are the key properties of 2-(cyclohexylidenemethoxymethyl)-2-methylthiolane 1-oxide?
2-(cyclohexylidenemethoxymethyl)-2-methylthiolane 1-oxide has a molecular weight of 242.38 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylidenemethoxymethyl)-2-methylthiolane 1-oxide is sourced from PubChem (CID 176604351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).