methyl 3-chlorobenzenecarboximidothioate;hydroiodide

C8H9ClINS — CID 134101984

IUPACmethyl 3-chlorobenzenecarboximidothioate;hydroiodide
SMILESI.[H]/N=C(\SC)c1cccc(Cl)c1
InChIInChI=1S/C8H8ClNS.HI/c1-11-8(10)6-3-2-4-7(9)5-6;/h2-5,10H,1H3;1H/b10-8-;
InChIKeyQBZVOTUPKCXEJH-DQMXGCRQSA-N
MW313.59 g/mol
LogP3.65
Rot. Bonds1

About methyl 3-chlorobenzenecarboximidothioate;hydroiodide

methyl 3-chlorobenzenecarboximidothioate;hydroiodide (PubChem CID 134101984) has the molecular formula C8H9ClINS and a molecular weight of 313.59 g/mol. Its IUPAC name is methyl 3-chlorobenzenecarboximidothioate;hydroiodide.

Molecular Properties

Compound Namemethyl 3-chlorobenzenecarboximidothioate;hydroiodide
PubChem CID134101984
Molecular FormulaC8H9ClINS
Molecular Weight313.59 g/mol
Exact Mass312.92
IUPAC Namemethyl 3-chlorobenzenecarboximidothioate;hydroiodide
SMILESI.[H]/N=C(\SC)c1cccc(Cl)c1
InChIInChI=1S/C8H8ClNS.HI/c1-11-8(10)6-3-2-4-7(9)5-6;/h2-5,10H,1H3;1H/b10-8-;
InChIKeyQBZVOTUPKCXEJH-DQMXGCRQSA-N
XLogP3.65
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.59
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 4-chlorobenzenecarboximidothioate
CID 2777318
1-(3-chlorophenyl)ethanimine;hydrate
CID 162337384
1,3-dichlorobenzene;methyl N-acetylcarbamimidothioate
CID 174677651
3-(3-chlorophenyl)-3-iminopropanal
CID 86737070
1-(3-chlorophenyl)ethanethione
CID 89040141
2-(3-chlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enoic acid
CID 170873580
4-(3-chlorophenyl)-2-imino-4-oxobutanoic acid
CID 54241636
1-chloro-3-[1-(3-chlorophenyl)ethenyl]benzene
CID 10243768
1-[(E)-but-2-en-2-yl]-3-chlorobenzene
CID 20717800
(2-oxoethanimidoyl) 3-methylbenzenecarboximidothioate
CID 178139231
S-chloro 3-chlorobenzenecarbothioate
CID 13107760
(E)-1-(3-chlorophenyl)-3-(methylamino)-3-methylsulfanylprop-2-ene-1-thione
CID 11821252

Frequently Asked Questions

What is the IUPAC name of methyl 3-chlorobenzenecarboximidothioate;hydroiodide?
The IUPAC name of methyl 3-chlorobenzenecarboximidothioate;hydroiodide (CID 134101984) is methyl 3-chlorobenzenecarboximidothioate;hydroiodide.
What is the SMILES notation for methyl 3-chlorobenzenecarboximidothioate;hydroiodide?
The canonical SMILES for methyl 3-chlorobenzenecarboximidothioate;hydroiodide is I.[H]/N=C(\SC)c1cccc(Cl)c1.
What is the InChIKey of methyl 3-chlorobenzenecarboximidothioate;hydroiodide?
The InChIKey is QBZVOTUPKCXEJH-DQMXGCRQSA-N. The full InChI is InChI=1S/C8H8ClNS.HI/c1-11-8(10)6-3-2-4-7(9)5-6;/h2-5,10H,1H3;1H/b10-8-;.
What are the key properties of methyl 3-chlorobenzenecarboximidothioate;hydroiodide?
methyl 3-chlorobenzenecarboximidothioate;hydroiodide has a molecular weight of 313.59 g/mol, XLogP of 3.65, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chlorobenzenecarboximidothioate;hydroiodide is sourced from PubChem (CID 134101984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).