3-[2-(4-methylphenyl)sulfanyloxyethyl]oxolane

C13H18O2S — CID 170053207

IUPAC3-[2-(4-methylphenyl)sulfanyloxyethyl]oxolane
SMILESCc1ccc(SOCCC2CCOC2)cc1
InChIInChI=1S/C13H18O2S/c1-11-2-4-13(5-3-11)16-15-9-7-12-6-8-14-10-12/h2-5,12H,6-10H2,1H3
InChIKeyNTJCITAJHHQMRD-UHFFFAOYSA-N
MW238.35 g/mol
LogP3.45
Rot. Bonds5

About 3-[2-(4-methylphenyl)sulfanyloxyethyl]oxolane

3-[2-(4-methylphenyl)sulfanyloxyethyl]oxolane (PubChem CID 170053207) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is 3-[2-(4-methylphenyl)sulfanyloxyethyl]oxolane.

Molecular Properties

Compound Name3-[2-(4-methylphenyl)sulfanyloxyethyl]oxolane
PubChem CID170053207
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name3-[2-(4-methylphenyl)sulfanyloxyethyl]oxolane
SMILESCc1ccc(SOCCC2CCOC2)cc1
InChIInChI=1S/C13H18O2S/c1-11-2-4-13(5-3-11)16-15-9-7-12-6-8-14-10-12/h2-5,12H,6-10H2,1H3
InChIKeyNTJCITAJHHQMRD-UHFFFAOYSA-N
XLogP3.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-methylphenyl)sulfanyloxymethyl]oxolane
CID 139316032
(2R)-2-[(4-methylphenyl)sulfanyloxymethyl]oxolane
CID 130321966
4,4-bis[(4-methylphenyl)sulfanyloxymethyl]oxane
CID 170714659
N-[(4-methylphenyl)methyl]-1-(oxolan-3-yl)methanamine
CID 43196113
1-(3,3-difluoropropoxysulfanyl)-4-methylbenzene
CID 163396766
2,4-dimethyl-N-(oxolan-3-ylmethyl)aniline
CID 43189804
3-[(4-methylphenyl)sulfanyloxymethyl]oxetan-3-ol
CID 138555414
N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-2-(oxan-4-yl)acetamide
CID 50960621
4-(4-methylphenyl)-1-(oxolan-3-ylmethyl)piperidine
CID 155201522
[2-(4-methylphenyl)sulfanyl-1-(oxan-3-yl)ethyl]hydrazine
CID 107139592
3-[(2-fluoro-5-methylphenoxy)methyl]oxolane
CID 64853732
1-(4-methylphenyl)-N'-(oxolan-3-ylmethyl)ethane-1,2-diamine
CID 114172171

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylphenyl)sulfanyloxyethyl]oxolane?
The IUPAC name of 3-[2-(4-methylphenyl)sulfanyloxyethyl]oxolane (CID 170053207) is 3-[2-(4-methylphenyl)sulfanyloxyethyl]oxolane.
What is the SMILES notation for 3-[2-(4-methylphenyl)sulfanyloxyethyl]oxolane?
The canonical SMILES for 3-[2-(4-methylphenyl)sulfanyloxyethyl]oxolane is Cc1ccc(SOCCC2CCOC2)cc1.
What is the InChIKey of 3-[2-(4-methylphenyl)sulfanyloxyethyl]oxolane?
The InChIKey is NTJCITAJHHQMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-11-2-4-13(5-3-11)16-15-9-7-12-6-8-14-10-12/h2-5,12H,6-10H2,1H3.
What are the key properties of 3-[2-(4-methylphenyl)sulfanyloxyethyl]oxolane?
3-[2-(4-methylphenyl)sulfanyloxyethyl]oxolane has a molecular weight of 238.35 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylphenyl)sulfanyloxyethyl]oxolane is sourced from PubChem (CID 170053207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).