O-methyl 3-[(3-chlorophenyl)methoxy]benzenecarbothioate

C15H13ClO2S — CID 19768753

IUPACO-methyl 3-[(3-chlorophenyl)methoxy]benzenecarbothioate
SMILESCOC(=S)c1cccc(OCc2cccc(Cl)c2)c1
InChIInChI=1S/C15H13ClO2S/c1-17-15(19)12-5-3-7-14(9-12)18-10-11-4-2-6-13(16)8-11/h2-9H,10H2,1H3
InChIKeyZMMSZNBFMFPHJK-UHFFFAOYSA-N
MW292.79 g/mol
LogP4.24
Rot. Bonds4

About O-methyl 3-[(3-chlorophenyl)methoxy]benzenecarbothioate

O-methyl 3-[(3-chlorophenyl)methoxy]benzenecarbothioate (PubChem CID 19768753) has the molecular formula C15H13ClO2S and a molecular weight of 292.79 g/mol. Its IUPAC name is O-methyl 3-[(3-chlorophenyl)methoxy]benzenecarbothioate.

Molecular Properties

Compound NameO-methyl 3-[(3-chlorophenyl)methoxy]benzenecarbothioate
PubChem CID19768753
Molecular FormulaC15H13ClO2S
Molecular Weight292.79 g/mol
Exact Mass292.03
IUPAC NameO-methyl 3-[(3-chlorophenyl)methoxy]benzenecarbothioate
SMILESCOC(=S)c1cccc(OCc2cccc(Cl)c2)c1
InChIInChI=1S/C15H13ClO2S/c1-17-15(19)12-5-3-7-14(9-12)18-10-11-4-2-6-13(16)8-11/h2-9H,10H2,1H3
InChIKeyZMMSZNBFMFPHJK-UHFFFAOYSA-N
XLogP4.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.79
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-3-[(3-methoxyphenyl)methoxy]benzene
CID 60627845
[3-[(3-chlorophenyl)methoxy]phenyl]methanol
CID 28562037
N-(1-amino-2-methylpropan-2-yl)-3-[(3-chlorophenyl)methoxy]benzamide
CID 119521607
1-chloro-3-[(4-methoxyphenoxy)methyl]benzene
CID 112788879
1-[3-[(3-chlorophenyl)methoxy]phenyl]-N-ethylethanamine
CID 60881758
1-[[3-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
CID 4164336
(3-chlorophenyl)methyl 3-methoxybenzoate
CID 91715053
2,5-bis[(3-chlorophenyl)methoxy]phenol
CID 139941886
N-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 22685923
2-[3-[(3-chlorophenyl)methoxy]phenyl]-N-[2-(ethylamino)ethyl]acetamide
CID 119505661
3-[(3,4-dichlorophenyl)methoxy]-N-ethylbenzamide
CID 8814822
3-[(3-chlorophenyl)methoxy]-N-pyrrolidin-3-ylbenzamide
CID 119449796

Frequently Asked Questions

What is the IUPAC name of O-methyl 3-[(3-chlorophenyl)methoxy]benzenecarbothioate?
The IUPAC name of O-methyl 3-[(3-chlorophenyl)methoxy]benzenecarbothioate (CID 19768753) is O-methyl 3-[(3-chlorophenyl)methoxy]benzenecarbothioate.
What is the SMILES notation for O-methyl 3-[(3-chlorophenyl)methoxy]benzenecarbothioate?
The canonical SMILES for O-methyl 3-[(3-chlorophenyl)methoxy]benzenecarbothioate is COC(=S)c1cccc(OCc2cccc(Cl)c2)c1.
What is the InChIKey of O-methyl 3-[(3-chlorophenyl)methoxy]benzenecarbothioate?
The InChIKey is ZMMSZNBFMFPHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClO2S/c1-17-15(19)12-5-3-7-14(9-12)18-10-11-4-2-6-13(16)8-11/h2-9H,10H2,1H3.
What are the key properties of O-methyl 3-[(3-chlorophenyl)methoxy]benzenecarbothioate?
O-methyl 3-[(3-chlorophenyl)methoxy]benzenecarbothioate has a molecular weight of 292.79 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl 3-[(3-chlorophenyl)methoxy]benzenecarbothioate is sourced from PubChem (CID 19768753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).