[4-(oxan-2-yloxymethyl)phenyl]-di(propan-2-yl)sulfanium

C18H29O2S+ — CID 163530015

IUPAC[4-(oxan-2-yloxymethyl)phenyl]-di(propan-2-yl)sulfanium
SMILESCC(C)[S+](c1ccc(COC2CCCCO2)cc1)C(C)C
InChIInChI=1S/C18H29O2S/c1-14(2)21(15(3)4)17-10-8-16(9-11-17)13-20-18-7-5-6-12-19-18/h8-11,14-15,18H,5-7,12-13H2,1-4H3/q+1
InChIKeyDSDRFFWFPASFRQ-UHFFFAOYSA-N
MW309.49 g/mol
LogP4.52
Rot. Bonds6

About [4-(oxan-2-yloxymethyl)phenyl]-di(propan-2-yl)sulfanium

[4-(oxan-2-yloxymethyl)phenyl]-di(propan-2-yl)sulfanium (PubChem CID 163530015) has the molecular formula C18H29O2S+ and a molecular weight of 309.49 g/mol. Its IUPAC name is [4-(oxan-2-yloxymethyl)phenyl]-di(propan-2-yl)sulfanium.

Molecular Properties

Compound Name[4-(oxan-2-yloxymethyl)phenyl]-di(propan-2-yl)sulfanium
PubChem CID163530015
Molecular FormulaC18H29O2S+
Molecular Weight309.49 g/mol
Exact Mass309.19
IUPAC Name[4-(oxan-2-yloxymethyl)phenyl]-di(propan-2-yl)sulfanium
SMILESCC(C)[S+](c1ccc(COC2CCCCO2)cc1)C(C)C
InChIInChI=1S/C18H29O2S/c1-14(2)21(15(3)4)17-10-8-16(9-11-17)13-20-18-7-5-6-12-19-18/h8-11,14-15,18H,5-7,12-13H2,1-4H3/q+1
InChIKeyDSDRFFWFPASFRQ-UHFFFAOYSA-N
XLogP4.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.49
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(oxan-2-yloxymethyl)phenyl]-di(propan-2-yl)silanylium
CID 143652395
(2S)-2-[(4-bromophenyl)methoxy]oxane
CID 68903974
2-[4-(oxan-2-yloxymethyl)phenoxy]oxane
CID 101362561
4-(oxan-2-yloxymethyl)-N-[4-[1-[4-[4-(oxan-2-yloxymethyl)-N-[4-(oxan-2-yloxymethyl)phenyl]anilino]phenyl]ethyl]phenyl]-N-[4-(oxan-2-yloxymethyl)phenyl]aniline
CID 90246761
2-[(4-methylphenyl)methoxy]oxolane
CID 11745476
[4-(oxan-2-yloxymethyl)phenyl]methyl carbamate
CID 151097937
2-[(4-methoxyphenyl)methoxy]oxolane
CID 10899818
4-(oxan-2-yloxymethyl)-N-[4-[4-[4-(oxan-2-yloxymethyl)-N-[4-[4-(oxan-2-yloxymethyl)phenyl]phenyl]anilino]phenyl]phenyl]-N-[4-[4-(oxan-2-yloxymethyl)phenyl]phenyl]aniline
CID 89394119
2-[(4-chlorophenyl)methoxy]oxolane
CID 102105550
[4-(oxan-2-yloxymethyl)phenyl]-diphenylphosphane
CID 71336769
2-[(2-methylsulfanylphenyl)methoxy]oxane
CID 156806048
2-[(4-methoxy-3-methylphenyl)methoxy]oxane
CID 66596594

Frequently Asked Questions

What is the IUPAC name of [4-(oxan-2-yloxymethyl)phenyl]-di(propan-2-yl)sulfanium?
The IUPAC name of [4-(oxan-2-yloxymethyl)phenyl]-di(propan-2-yl)sulfanium (CID 163530015) is [4-(oxan-2-yloxymethyl)phenyl]-di(propan-2-yl)sulfanium.
What is the SMILES notation for [4-(oxan-2-yloxymethyl)phenyl]-di(propan-2-yl)sulfanium?
The canonical SMILES for [4-(oxan-2-yloxymethyl)phenyl]-di(propan-2-yl)sulfanium is CC(C)[S+](c1ccc(COC2CCCCO2)cc1)C(C)C.
What is the InChIKey of [4-(oxan-2-yloxymethyl)phenyl]-di(propan-2-yl)sulfanium?
The InChIKey is DSDRFFWFPASFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29O2S/c1-14(2)21(15(3)4)17-10-8-16(9-11-17)13-20-18-7-5-6-12-19-18/h8-11,14-15,18H,5-7,12-13H2,1-4H3/q+1.
What are the key properties of [4-(oxan-2-yloxymethyl)phenyl]-di(propan-2-yl)sulfanium?
[4-(oxan-2-yloxymethyl)phenyl]-di(propan-2-yl)sulfanium has a molecular weight of 309.49 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(oxan-2-yloxymethyl)phenyl]-di(propan-2-yl)sulfanium is sourced from PubChem (CID 163530015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).