4-[(4-bromophenyl)sulfanylmethoxymethyl]-4-methyloxane

C14H19BrO2S — CID 156684425

IUPAC4-[(4-bromophenyl)sulfanylmethoxymethyl]-4-methyloxane
SMILESCC1(COCSc2ccc(Br)cc2)CCOCC1
InChIInChI=1S/C14H19BrO2S/c1-14(6-8-16-9-7-14)10-17-11-18-13-4-2-12(15)3-5-13/h2-5H,6-11H2,1H3
InChIKeyKKUPPFOOCXCTGB-UHFFFAOYSA-N
MW331.27 g/mol
LogP4.33
Rot. Bonds5

About 4-[(4-bromophenyl)sulfanylmethoxymethyl]-4-methyloxane

4-[(4-bromophenyl)sulfanylmethoxymethyl]-4-methyloxane (PubChem CID 156684425) has the molecular formula C14H19BrO2S and a molecular weight of 331.27 g/mol. Its IUPAC name is 4-[(4-bromophenyl)sulfanylmethoxymethyl]-4-methyloxane.

Molecular Properties

Compound Name4-[(4-bromophenyl)sulfanylmethoxymethyl]-4-methyloxane
PubChem CID156684425
Molecular FormulaC14H19BrO2S
Molecular Weight331.27 g/mol
Exact Mass330.03
IUPAC Name4-[(4-bromophenyl)sulfanylmethoxymethyl]-4-methyloxane
SMILESCC1(COCSc2ccc(Br)cc2)CCOCC1
InChIInChI=1S/C14H19BrO2S/c1-14(6-8-16-9-7-14)10-17-11-18-13-4-2-12(15)3-5-13/h2-5H,6-11H2,1H3
InChIKeyKKUPPFOOCXCTGB-UHFFFAOYSA-N
XLogP4.33
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.27
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[(4-Bromo-2-fluorophenyl)sulfanylmethyl]-4-methyloxane
CID 156339614
4-[(4-Bromo-2-fluorophenyl)sulfonylmethyl]-4-methyloxane
CID 156684484
1-Bromo-4-(hexoxymethylsulfanyl)benzene
CID 10756816
4-(4-Bromophenyl)sulfanyltetrahydropyran
CID 18801062
4-(4-Bromophenyl)sulfonyl-4-(methylperoxymethyl)oxane
CID 20735534
(4-Bromophenyl-Thio]-Tetrahydro-2H-Pyran
CID 22672749
4-((4-bromophenylsulfonyl)methyl)tetrahydro-2H-pyran
CID 59495197
4-((4-bromophenylthio)methyl)-tetrahydro-2H-pyran
CID 59495207
1-Bromo-4-[[1-(methoxymethyl)cyclopropyl]methylsulfanyl]benzene
CID 90046810
4-[(4-Bromophenyl)sulfanylmethoxy]oxane
CID 156339622
4-[(4-Bromophenyl)sulfanylmethoxymethyl]oxane
CID 156339707
4-[(4-Bromophenyl)sulfanylmethyl]-4-methoxyoxane
CID 156339937

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)sulfanylmethoxymethyl]-4-methyloxane?
The IUPAC name of 4-[(4-bromophenyl)sulfanylmethoxymethyl]-4-methyloxane (CID 156684425) is 4-[(4-bromophenyl)sulfanylmethoxymethyl]-4-methyloxane.
What is the SMILES notation for 4-[(4-bromophenyl)sulfanylmethoxymethyl]-4-methyloxane?
The canonical SMILES for 4-[(4-bromophenyl)sulfanylmethoxymethyl]-4-methyloxane is CC1(COCSc2ccc(Br)cc2)CCOCC1.
What is the InChIKey of 4-[(4-bromophenyl)sulfanylmethoxymethyl]-4-methyloxane?
The InChIKey is KKUPPFOOCXCTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO2S/c1-14(6-8-16-9-7-14)10-17-11-18-13-4-2-12(15)3-5-13/h2-5H,6-11H2,1H3.
What are the key properties of 4-[(4-bromophenyl)sulfanylmethoxymethyl]-4-methyloxane?
4-[(4-bromophenyl)sulfanylmethoxymethyl]-4-methyloxane has a molecular weight of 331.27 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)sulfanylmethoxymethyl]-4-methyloxane is sourced from PubChem (CID 156684425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).