(2,6-dichlorophenyl)-methylcarbamothioic S-acid

C8H7Cl2NOS — CID 87892838

IUPAC(2,6-dichlorophenyl)-methylcarbamothioic S-acid
SMILESCN(C(=O)S)c1c(Cl)cccc1Cl
InChIInChI=1S/C8H7Cl2NOS/c1-11(8(12)13)7-5(9)3-2-4-6(7)10/h2-4H,1H3,(H,12,13)
InChIKeySUYYIDIEFSHGLY-UHFFFAOYSA-N
MW236.12 g/mol
LogP3.48
Rot. Bonds1

About (2,6-dichlorophenyl)-methylcarbamothioic S-acid

(2,6-dichlorophenyl)-methylcarbamothioic S-acid (PubChem CID 87892838) has the molecular formula C8H7Cl2NOS and a molecular weight of 236.12 g/mol. Its IUPAC name is (2,6-dichlorophenyl)-methylcarbamothioic S-acid.

Molecular Properties

Compound Name(2,6-dichlorophenyl)-methylcarbamothioic S-acid
PubChem CID87892838
Molecular FormulaC8H7Cl2NOS
Molecular Weight236.12 g/mol
Exact Mass234.96
IUPAC Name(2,6-dichlorophenyl)-methylcarbamothioic S-acid
SMILESCN(C(=O)S)c1c(Cl)cccc1Cl
InChIInChI=1S/C8H7Cl2NOS/c1-11(8(12)13)7-5(9)3-2-4-6(7)10/h2-4H,1H3,(H,12,13)
InChIKeySUYYIDIEFSHGLY-UHFFFAOYSA-N
XLogP3.48
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.12
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,6-dichlorophenyl)-methylcarbamothioic S-acid?
The IUPAC name of (2,6-dichlorophenyl)-methylcarbamothioic S-acid (CID 87892838) is (2,6-dichlorophenyl)-methylcarbamothioic S-acid.
What is the SMILES notation for (2,6-dichlorophenyl)-methylcarbamothioic S-acid?
The canonical SMILES for (2,6-dichlorophenyl)-methylcarbamothioic S-acid is CN(C(=O)S)c1c(Cl)cccc1Cl.
What is the InChIKey of (2,6-dichlorophenyl)-methylcarbamothioic S-acid?
The InChIKey is SUYYIDIEFSHGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl2NOS/c1-11(8(12)13)7-5(9)3-2-4-6(7)10/h2-4H,1H3,(H,12,13).
What are the key properties of (2,6-dichlorophenyl)-methylcarbamothioic S-acid?
(2,6-dichlorophenyl)-methylcarbamothioic S-acid has a molecular weight of 236.12 g/mol, XLogP of 3.48, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dichlorophenyl)-methylcarbamothioic S-acid is sourced from PubChem (CID 87892838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).