bromomethane;2-[(4-methylphenyl)sulfanyloxymethyl]oxolane

C13H19BrO2S — CID 144869780

IUPACbromomethane;2-[(4-methylphenyl)sulfanyloxymethyl]oxolane
SMILESCBr.Cc1ccc(SOCC2CCCO2)cc1
InChIInChI=1S/C12H16O2S.CH3Br/c1-10-4-6-12(7-5-10)15-14-9-11-3-2-8-13-11;1-2/h4-7,11H,2-3,8-9H2,1H3;1H3
InChIKeyOWXGMFNEQSYGRQ-UHFFFAOYSA-N
MW319.26 g/mol
LogP4.21
Rot. Bonds4

About bromomethane;2-[(4-methylphenyl)sulfanyloxymethyl]oxolane

bromomethane;2-[(4-methylphenyl)sulfanyloxymethyl]oxolane (PubChem CID 144869780) has the molecular formula C13H19BrO2S and a molecular weight of 319.26 g/mol. Its IUPAC name is bromomethane;2-[(4-methylphenyl)sulfanyloxymethyl]oxolane.

Molecular Properties

Compound Namebromomethane;2-[(4-methylphenyl)sulfanyloxymethyl]oxolane
PubChem CID144869780
Molecular FormulaC13H19BrO2S
Molecular Weight319.26 g/mol
Exact Mass318.03
IUPAC Namebromomethane;2-[(4-methylphenyl)sulfanyloxymethyl]oxolane
SMILESCBr.Cc1ccc(SOCC2CCCO2)cc1
InChIInChI=1S/C12H16O2S.CH3Br/c1-10-4-6-12(7-5-10)15-14-9-11-3-2-8-13-11;1-2/h4-7,11H,2-3,8-9H2,1H3;1H3
InChIKeyOWXGMFNEQSYGRQ-UHFFFAOYSA-N
XLogP4.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.26
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(4-methylphenyl)sulfanyloxymethyl]oxolane
CID 130321966
2-[(2,5-dimethylphenoxy)methyl]oxolane
CID 71627927
(2S)-2-[(2,5-dimethylphenoxy)methyl]oxolane
CID 97170620
1-(4-methylphenyl)-2-(oxolan-2-ylmethoxy)propan-1-amine
CID 43184114
1-[(2,2-difluorocyclopentyl)methoxysulfanyl]-4-methylbenzene
CID 134384573
N-[2-(4-methylphenyl)-2-(oxolan-2-ylmethoxy)ethyl]cyclopropanamine
CID 62106890
trimethyl(oxolan-2-ylmethoxy)silane
CID 551445
2-[2-(2-bromo-4-methylphenoxy)ethyl]oxolane
CID 65161378
N-[(2-bromo-4-methylphenyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
CID 115556603
3-[2-(4-methylphenyl)sulfanyloxyethyl]oxolane
CID 170053207
1-(4-methylphenyl)-2-(oxolan-2-yl)ethanol
CID 60797370
1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
CID 106495051

Frequently Asked Questions

What is the IUPAC name of bromomethane;2-[(4-methylphenyl)sulfanyloxymethyl]oxolane?
The IUPAC name of bromomethane;2-[(4-methylphenyl)sulfanyloxymethyl]oxolane (CID 144869780) is bromomethane;2-[(4-methylphenyl)sulfanyloxymethyl]oxolane.
What is the SMILES notation for bromomethane;2-[(4-methylphenyl)sulfanyloxymethyl]oxolane?
The canonical SMILES for bromomethane;2-[(4-methylphenyl)sulfanyloxymethyl]oxolane is CBr.Cc1ccc(SOCC2CCCO2)cc1.
What is the InChIKey of bromomethane;2-[(4-methylphenyl)sulfanyloxymethyl]oxolane?
The InChIKey is OWXGMFNEQSYGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S.CH3Br/c1-10-4-6-12(7-5-10)15-14-9-11-3-2-8-13-11;1-2/h4-7,11H,2-3,8-9H2,1H3;1H3.
What are the key properties of bromomethane;2-[(4-methylphenyl)sulfanyloxymethyl]oxolane?
bromomethane;2-[(4-methylphenyl)sulfanyloxymethyl]oxolane has a molecular weight of 319.26 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethane;2-[(4-methylphenyl)sulfanyloxymethyl]oxolane is sourced from PubChem (CID 144869780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).