4-methyl-2-(oxan-2-yloxymethyl)benzenethiol

C13H18O2S — CID 19776911

IUPAC4-methyl-2-(oxan-2-yloxymethyl)benzenethiol
SMILESCc1ccc(S)c(COC2CCCCO2)c1
InChIInChI=1S/C13H18O2S/c1-10-5-6-12(16)11(8-10)9-15-13-4-2-3-7-14-13/h5-6,8,13,16H,2-4,7,9H2,1H3
InChIKeyOHHJLQRXUAXGKC-UHFFFAOYSA-N
MW238.35 g/mol
LogP3.33
Rot. Bonds3

About 4-methyl-2-(oxan-2-yloxymethyl)benzenethiol

4-methyl-2-(oxan-2-yloxymethyl)benzenethiol (PubChem CID 19776911) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is 4-methyl-2-(oxan-2-yloxymethyl)benzenethiol.

Molecular Properties

Compound Name4-methyl-2-(oxan-2-yloxymethyl)benzenethiol
PubChem CID19776911
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name4-methyl-2-(oxan-2-yloxymethyl)benzenethiol
SMILESCc1ccc(S)c(COC2CCCCO2)c1
InChIInChI=1S/C13H18O2S/c1-10-5-6-12(16)11(8-10)9-15-13-4-2-3-7-14-13/h5-6,8,13,16H,2-4,7,9H2,1H3
InChIKeyOHHJLQRXUAXGKC-UHFFFAOYSA-N
XLogP3.33
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methylphenyl)methoxy]oxolane
CID 11745476
5-methyl-3-(oxan-2-yloxymethyl)pyridine-2-carbaldehyde
CID 154937589
bicyclo[2.2.1]hepta-1,3,5-triene;2-[(3-methylphenyl)methoxy]oxane
CID 174264663
2-[[2-[[2-[[2-(oxan-2-yloxymethyl)phenyl]methyl]phenyl]methyl]phenyl]methoxy]oxane
CID 10458131
2-(naphthalen-1-ylmethoxy)oxane
CID 15471078
2-[(2-bromothiophen-3-yl)methoxy]oxane
CID 20815950
(3,5-dimethylphenyl)-dimethyl-[2-(oxan-2-yloxymethyl)phenyl]silane
CID 102529916
2-[(2-methylsulfanylphenyl)methoxy]oxane
CID 156806048
2-[(4-bromo-2-ethylphenyl)methoxy]oxane
CID 86762394
dimethyl-[2-(oxan-2-yloxymethyl)phenyl]silane
CID 102158600
2-[(3-methyl-2-nitrophenyl)methoxy]oxane
CID 11622955
3-methyl-4-(oxan-2-yloxymethyl)-N,N-bis[4-(oxan-2-yloxymethyl)phenyl]aniline
CID 71233408

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(oxan-2-yloxymethyl)benzenethiol?
The IUPAC name of 4-methyl-2-(oxan-2-yloxymethyl)benzenethiol (CID 19776911) is 4-methyl-2-(oxan-2-yloxymethyl)benzenethiol.
What is the SMILES notation for 4-methyl-2-(oxan-2-yloxymethyl)benzenethiol?
The canonical SMILES for 4-methyl-2-(oxan-2-yloxymethyl)benzenethiol is Cc1ccc(S)c(COC2CCCCO2)c1.
What is the InChIKey of 4-methyl-2-(oxan-2-yloxymethyl)benzenethiol?
The InChIKey is OHHJLQRXUAXGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-10-5-6-12(16)11(8-10)9-15-13-4-2-3-7-14-13/h5-6,8,13,16H,2-4,7,9H2,1H3.
What are the key properties of 4-methyl-2-(oxan-2-yloxymethyl)benzenethiol?
4-methyl-2-(oxan-2-yloxymethyl)benzenethiol has a molecular weight of 238.35 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(oxan-2-yloxymethyl)benzenethiol is sourced from PubChem (CID 19776911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).