methyl 2-iodobenzenecarbodithioate

C8H7IS2 — CID 11737952

IUPACmethyl 2-iodobenzenecarbodithioate
SMILESCSC(=S)c1ccccc1I
InChIInChI=1S/C8H7IS2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,1H3
InChIKeyVQCADGLUARYNQT-UHFFFAOYSA-N
MW294.18 g/mol
LogP3.33
Rot. Bonds1

About methyl 2-iodobenzenecarbodithioate

methyl 2-iodobenzenecarbodithioate (PubChem CID 11737952) has the molecular formula C8H7IS2 and a molecular weight of 294.18 g/mol. Its IUPAC name is methyl 2-iodobenzenecarbodithioate.

Molecular Properties

Compound Namemethyl 2-iodobenzenecarbodithioate
PubChem CID11737952
Molecular FormulaC8H7IS2
Molecular Weight294.18 g/mol
Exact Mass293.90
IUPAC Namemethyl 2-iodobenzenecarbodithioate
SMILESCSC(=S)c1ccccc1I
InChIInChI=1S/C8H7IS2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,1H3
InChIKeyVQCADGLUARYNQT-UHFFFAOYSA-N
XLogP3.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.18
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-iodobenzamide
CID 160670857
ethane;methyl benzenecarbodithioate
CID 144606812
1-iodo-2-(1,2,2-triiodoethenyl)benzene
CID 139766406
2-iodo-N-(2-methylsulfanylphenyl)benzamide
CID 1250224
methyl 4-phenylbenzenecarbodithioate
CID 14982602
(2-iodophenyl)-phosphanylmethanone
CID 71171562
(Z)-1-(2-iodophenyl)-N-methylprop-1-en-1-amine
CID 156569404
2-iodo-N-(2-methyl-1-methylsulfanylpropan-2-yl)benzamide
CID 141307240
2-iodo-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzamide
CID 112692105
N'-hydroxy-2-iodobenzenecarboximidamide
CID 6269117
2-iodobenzoyl isothiocyanate
CID 15650510
[(2S)-1-anilino-1-oxopropan-2-yl] 2-iodobenzoate
CID 2509622

Frequently Asked Questions

What is the IUPAC name of methyl 2-iodobenzenecarbodithioate?
The IUPAC name of methyl 2-iodobenzenecarbodithioate (CID 11737952) is methyl 2-iodobenzenecarbodithioate.
What is the SMILES notation for methyl 2-iodobenzenecarbodithioate?
The canonical SMILES for methyl 2-iodobenzenecarbodithioate is CSC(=S)c1ccccc1I.
What is the InChIKey of methyl 2-iodobenzenecarbodithioate?
The InChIKey is VQCADGLUARYNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7IS2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,1H3.
What are the key properties of methyl 2-iodobenzenecarbodithioate?
methyl 2-iodobenzenecarbodithioate has a molecular weight of 294.18 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-iodobenzenecarbodithioate is sourced from PubChem (CID 11737952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).