2-(4-chloro-3-methylphenoxy)-2-methylpropanethioamide

C11H14ClNOS — CID 82085322

IUPAC2-(4-chloro-3-methylphenoxy)-2-methylpropanethioamide
SMILESCc1cc(OC(C)(C)C(N)=S)ccc1Cl
InChIInChI=1S/C11H14ClNOS/c1-7-6-8(4-5-9(7)12)14-11(2,3)10(13)15/h4-6H,1-3H3,(H2,13,15)
InChIKeyVRQFYJORLBTXTQ-UHFFFAOYSA-N
MW243.76 g/mol
LogP3.09
Rot. Bonds3

About 2-(4-chloro-3-methylphenoxy)-2-methylpropanethioamide

2-(4-chloro-3-methylphenoxy)-2-methylpropanethioamide (PubChem CID 82085322) has the molecular formula C11H14ClNOS and a molecular weight of 243.76 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenoxy)-2-methylpropanethioamide.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenoxy)-2-methylpropanethioamide
PubChem CID82085322
Molecular FormulaC11H14ClNOS
Molecular Weight243.76 g/mol
Exact Mass243.05
IUPAC Name2-(4-chloro-3-methylphenoxy)-2-methylpropanethioamide
SMILESCc1cc(OC(C)(C)C(N)=S)ccc1Cl
InChIInChI=1S/C11H14ClNOS/c1-7-6-8(4-5-9(7)12)14-11(2,3)10(13)15/h4-6H,1-3H3,(H2,13,15)
InChIKeyVRQFYJORLBTXTQ-UHFFFAOYSA-N
XLogP3.09
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.76
LogP ≤ 53.09
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

2-(3-methoxyphenoxy)-2-methylpropanethioamide
CID 82080839
1-chloro-2-methyl-4-(1,1,2,2-tetrafluoroethoxy)benzene
CID 86066300
4-[2-(4-chloro-3-methylphenoxy)ethoxy]benzenecarbothioamide
CID 20988326
2-bromo-4-(4-chloro-3-methylphenoxy)benzenecarbothioamide
CID 107278307
1-chloro-4-methoxy-2-methylbenzene;ethane
CID 143988962
2-(4-chloro-3-methylphenoxy)-N-methoxy-2-phenylpropanamide
CID 87296330
tert-butyl-(4-chloro-3-methylphenoxy)-dimethylsilane
CID 10777512
1-[[2-(4-chloro-3-methylphenoxy)-2-methylpropanoyl]amino]-3-(oxolan-2-ylmethyl)thiourea
CID 4510935
2-(4-chloro-3-methylphenoxy)-2-methyl-N-(pyridin-4-ylmethylideneamino)propanamide
CID 4510944
2-(4-chloro-3-methylphenoxy)-N'-hydroxyethanimidamide
CID 43176403
2-(4-chloro-3-methylphenoxy)ethanimidamide
CID 43185947
2-chloro-1-methyl-4-[(2-methylpropan-2-yl)oxy]benzene
CID 118299415

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenoxy)-2-methylpropanethioamide?
The IUPAC name of 2-(4-chloro-3-methylphenoxy)-2-methylpropanethioamide (CID 82085322) is 2-(4-chloro-3-methylphenoxy)-2-methylpropanethioamide.
What is the SMILES notation for 2-(4-chloro-3-methylphenoxy)-2-methylpropanethioamide?
The canonical SMILES for 2-(4-chloro-3-methylphenoxy)-2-methylpropanethioamide is Cc1cc(OC(C)(C)C(N)=S)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-methylphenoxy)-2-methylpropanethioamide?
The InChIKey is VRQFYJORLBTXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNOS/c1-7-6-8(4-5-9(7)12)14-11(2,3)10(13)15/h4-6H,1-3H3,(H2,13,15).
What are the key properties of 2-(4-chloro-3-methylphenoxy)-2-methylpropanethioamide?
2-(4-chloro-3-methylphenoxy)-2-methylpropanethioamide has a molecular weight of 243.76 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenoxy)-2-methylpropanethioamide is sourced from PubChem (CID 82085322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).