3-[(2-chlorophenyl)methoxy]-2-methylpropanethioamide

C11H14ClNOS — CID 43368486

IUPAC3-[(2-chlorophenyl)methoxy]-2-methylpropanethioamide
SMILESCC(COCc1ccccc1Cl)C(N)=S
InChIInChI=1S/C11H14ClNOS/c1-8(11(13)15)6-14-7-9-4-2-3-5-10(9)12/h2-5,8H,6-7H2,1H3,(H2,13,15)
InChIKeyVTRVYPIOOUNSJQ-UHFFFAOYSA-N
MW243.76 g/mol
LogP2.78
Rot. Bonds5

About 3-[(2-chlorophenyl)methoxy]-2-methylpropanethioamide

3-[(2-chlorophenyl)methoxy]-2-methylpropanethioamide (PubChem CID 43368486) has the molecular formula C11H14ClNOS and a molecular weight of 243.76 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methoxy]-2-methylpropanethioamide.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methoxy]-2-methylpropanethioamide
PubChem CID43368486
Molecular FormulaC11H14ClNOS
Molecular Weight243.76 g/mol
Exact Mass243.05
IUPAC Name3-[(2-chlorophenyl)methoxy]-2-methylpropanethioamide
SMILESCC(COCc1ccccc1Cl)C(N)=S
InChIInChI=1S/C11H14ClNOS/c1-8(11(13)15)6-14-7-9-4-2-3-5-10(9)12/h2-5,8H,6-7H2,1H3,(H2,13,15)
InChIKeyVTRVYPIOOUNSJQ-UHFFFAOYSA-N
XLogP2.78
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.76
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-2-(2-methylpropoxymethyl)benzene
CID 123441834
methyl 2-[[3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]amino]propanoate
CID 61499471
[(2R)-3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-di(propan-2-yl)azanium
CID 7830770
methyl 2-bromo-3-[(2-chlorophenyl)methoxy]propanoate
CID 81091609
1-[(2-chlorophenyl)methoxy]-3-(2-methylpentan-3-ylamino)propan-2-ol
CID 61469297
1-[(2-chlorophenyl)methoxy]-3-[methyl(2-methylpropyl)amino]propan-2-ol
CID 110909172
1-[(2-chlorophenyl)methoxy]-3-[(1-methoxy-3-methylbutan-2-yl)amino]propan-2-ol
CID 65049569
1-(butan-2-ylamino)-3-[(2-chlorophenyl)methoxy]propan-2-ol
CID 60633320
methyl (2S)-2-[[2-[(2-chlorophenyl)methoxy]acetyl]amino]propanoate
CID 87040393
2-methyl-3-(2-phenoxyethoxy)propanethioamide
CID 43368607
3-[(2-chlorophenyl)methoxymethyl]-2-fluorobenzenecarbothioamide
CID 107115991
1-[(2-chlorophenyl)methoxy]-5-methylhexane-2,5-diol
CID 70569257

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methoxy]-2-methylpropanethioamide?
The IUPAC name of 3-[(2-chlorophenyl)methoxy]-2-methylpropanethioamide (CID 43368486) is 3-[(2-chlorophenyl)methoxy]-2-methylpropanethioamide.
What is the SMILES notation for 3-[(2-chlorophenyl)methoxy]-2-methylpropanethioamide?
The canonical SMILES for 3-[(2-chlorophenyl)methoxy]-2-methylpropanethioamide is CC(COCc1ccccc1Cl)C(N)=S.
What is the InChIKey of 3-[(2-chlorophenyl)methoxy]-2-methylpropanethioamide?
The InChIKey is VTRVYPIOOUNSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNOS/c1-8(11(13)15)6-14-7-9-4-2-3-5-10(9)12/h2-5,8H,6-7H2,1H3,(H2,13,15).
What are the key properties of 3-[(2-chlorophenyl)methoxy]-2-methylpropanethioamide?
3-[(2-chlorophenyl)methoxy]-2-methylpropanethioamide has a molecular weight of 243.76 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methoxy]-2-methylpropanethioamide is sourced from PubChem (CID 43368486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).