(4-chlorophenoxy)methylcarbamothioic S-acid

C8H8ClNO2S — CID 88825777

IUPAC(4-chlorophenoxy)methylcarbamothioic S-acid
SMILESO=C(S)NCOc1ccc(Cl)cc1
InChIInChI=1S/C8H8ClNO2S/c9-6-1-3-7(4-2-6)12-5-10-8(11)13/h1-4H,5H2,(H2,10,11,13)
InChIKeyPPDMPGWQNPPDOU-UHFFFAOYSA-N
MW217.68 g/mol
LogP2.32
Rot. Bonds3

About (4-chlorophenoxy)methylcarbamothioic S-acid

(4-chlorophenoxy)methylcarbamothioic S-acid (PubChem CID 88825777) has the molecular formula C8H8ClNO2S and a molecular weight of 217.68 g/mol. Its IUPAC name is (4-chlorophenoxy)methylcarbamothioic S-acid.

Molecular Properties

Compound Name(4-chlorophenoxy)methylcarbamothioic S-acid
PubChem CID88825777
Molecular FormulaC8H8ClNO2S
Molecular Weight217.68 g/mol
Exact Mass217.00
IUPAC Name(4-chlorophenoxy)methylcarbamothioic S-acid
SMILESO=C(S)NCOc1ccc(Cl)cc1
InChIInChI=1S/C8H8ClNO2S/c9-6-1-3-7(4-2-6)12-5-10-8(11)13/h1-4H,5H2,(H2,10,11,13)
InChIKeyPPDMPGWQNPPDOU-UHFFFAOYSA-N
XLogP2.32
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.68
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[(4-chlorophenoxy)methyl]-3-[2-(4-chlorophenyl)ethyl]urea
CID 108885405
1-[(4-chlorophenoxy)methyl]-3-(2,6-difluorophenyl)urea
CID 108885219
1-(4-chlorophenyl)-3-[(4-ethoxyphenoxy)methyl]urea
CID 108890719
1-[(4-chlorophenoxy)methyl]-3-(pyridin-4-ylmethyl)urea
CID 108885189
1-[(4-chlorophenoxy)methyl]-3-(2,2-diethoxyethyl)urea
CID 108885416
N-[(4-chlorophenoxy)methyl]-2,6-dimethylpiperidine-1-carboxamide
CID 108885242
1-[(4-chlorophenoxy)methyl]-3-[(2-methylphenyl)methyl]urea
CID 108885386
N-[(4-chlorophenoxy)methyl]-3,5-dimethylpiperidine-1-carboxamide
CID 108885205
2-(4-chlorophenoxy)-N-hydroxyacetamide
CID 11183280
1-[(4-chlorophenoxy)methyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
CID 108885341
1-(3-acetylphenyl)-3-[(4-chlorophenoxy)methyl]urea
CID 108885167
bis(2-(4-chlorophenoxy)acetic acid);zinc
CID 11201418

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenoxy)methylcarbamothioic S-acid?
The IUPAC name of (4-chlorophenoxy)methylcarbamothioic S-acid (CID 88825777) is (4-chlorophenoxy)methylcarbamothioic S-acid.
What is the SMILES notation for (4-chlorophenoxy)methylcarbamothioic S-acid?
The canonical SMILES for (4-chlorophenoxy)methylcarbamothioic S-acid is O=C(S)NCOc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenoxy)methylcarbamothioic S-acid?
The InChIKey is PPDMPGWQNPPDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO2S/c9-6-1-3-7(4-2-6)12-5-10-8(11)13/h1-4H,5H2,(H2,10,11,13).
What are the key properties of (4-chlorophenoxy)methylcarbamothioic S-acid?
(4-chlorophenoxy)methylcarbamothioic S-acid has a molecular weight of 217.68 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenoxy)methylcarbamothioic S-acid is sourced from PubChem (CID 88825777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).