ethane;methanethiol;1-methoxy-3-[(2-methylpropan-2-yl)oxymethyl]benzene

C15H28O2S — CID 142276005

IUPACethane;methanethiol;1-methoxy-3-[(2-methylpropan-2-yl)oxymethyl]benzene
SMILESCC.COc1cccc(COC(C)(C)C)c1.CS
InChIInChI=1S/C12H18O2.C2H6.CH4S/c1-12(2,3)14-9-10-6-5-7-11(8-10)13-4;2*1-2/h5-8H,9H2,1-4H3;1-2H3;2H,1H3
InChIKeyUTXVLHJOTRQAMX-UHFFFAOYSA-N
MW272.45 g/mol
LogP4.58
Rot. Bonds3

About ethane;methanethiol;1-methoxy-3-[(2-methylpropan-2-yl)oxymethyl]benzene

ethane;methanethiol;1-methoxy-3-[(2-methylpropan-2-yl)oxymethyl]benzene (PubChem CID 142276005) has the molecular formula C15H28O2S and a molecular weight of 272.45 g/mol. Its IUPAC name is ethane;methanethiol;1-methoxy-3-[(2-methylpropan-2-yl)oxymethyl]benzene.

Molecular Properties

Compound Nameethane;methanethiol;1-methoxy-3-[(2-methylpropan-2-yl)oxymethyl]benzene
PubChem CID142276005
Molecular FormulaC15H28O2S
Molecular Weight272.45 g/mol
Exact Mass272.18
IUPAC Nameethane;methanethiol;1-methoxy-3-[(2-methylpropan-2-yl)oxymethyl]benzene
SMILESCC.COc1cccc(COC(C)(C)C)c1.CS
InChIInChI=1S/C12H18O2.C2H6.CH4S/c1-12(2,3)14-9-10-6-5-7-11(8-10)13-4;2*1-2/h5-8H,9H2,1-4H3;1-2H3;2H,1H3
InChIKeyUTXVLHJOTRQAMX-UHFFFAOYSA-N
XLogP4.58
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.45
LogP ≤ 54.58
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-[(3-methoxyphenyl)methoxy]-N,2-dimethylpropan-1-amine
CID 62354804
(3-methoxyphenyl)methanethiol
CID 10749403
1-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-amine
CID 105133732
1-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]-N-[(2,4,6-trimethoxyphenyl)methyl]methanamine
CID 119107461
1-methoxy-3-(2,2,2-trifluoroethoxymethyl)benzene
CID 70661162
N,N-dimethyl-3-[(2-methylpropan-2-yl)oxymethyl]aniline
CID 130328244
3-methoxy-5-[(2-methylpropan-2-yl)oxymethyl]aniline
CID 81150835
1-methoxy-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzene
CID 141365306
(3-methoxyphenyl)(113C)methanol
CID 11593446
1-ethyl-3-methoxybenzene;hydrofluoride
CID 174493623
ethane;1-(3-methoxyphenyl)-N-methylmethanamine
CID 142908093
1-(3-methoxyphenyl)-N,2-dimethylpropan-2-amine
CID 82125732

Frequently Asked Questions

What is the IUPAC name of ethane;methanethiol;1-methoxy-3-[(2-methylpropan-2-yl)oxymethyl]benzene?
The IUPAC name of ethane;methanethiol;1-methoxy-3-[(2-methylpropan-2-yl)oxymethyl]benzene (CID 142276005) is ethane;methanethiol;1-methoxy-3-[(2-methylpropan-2-yl)oxymethyl]benzene.
What is the SMILES notation for ethane;methanethiol;1-methoxy-3-[(2-methylpropan-2-yl)oxymethyl]benzene?
The canonical SMILES for ethane;methanethiol;1-methoxy-3-[(2-methylpropan-2-yl)oxymethyl]benzene is CC.COc1cccc(COC(C)(C)C)c1.CS.
What is the InChIKey of ethane;methanethiol;1-methoxy-3-[(2-methylpropan-2-yl)oxymethyl]benzene?
The InChIKey is UTXVLHJOTRQAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2.C2H6.CH4S/c1-12(2,3)14-9-10-6-5-7-11(8-10)13-4;2*1-2/h5-8H,9H2,1-4H3;1-2H3;2H,1H3.
What are the key properties of ethane;methanethiol;1-methoxy-3-[(2-methylpropan-2-yl)oxymethyl]benzene?
ethane;methanethiol;1-methoxy-3-[(2-methylpropan-2-yl)oxymethyl]benzene has a molecular weight of 272.45 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methanethiol;1-methoxy-3-[(2-methylpropan-2-yl)oxymethyl]benzene is sourced from PubChem (CID 142276005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).