iodomethane;2-methylsulfanyl-1,3-benzoxazole

C9H10INOS — CID 69051605

IUPACiodomethane;2-methylsulfanyl-1,3-benzoxazole
SMILESCI.CSc1nc2ccccc2o1
InChIInChI=1S/C8H7NOS.CH3I/c1-11-8-9-6-4-2-3-5-7(6)10-8;1-2/h2-5H,1H3;1H3
InChIKeyMTGVCNMCSIKCNZ-UHFFFAOYSA-N
MW307.16 g/mol
LogP3.60
Rot. Bonds1

About iodomethane;2-methylsulfanyl-1,3-benzoxazole

iodomethane;2-methylsulfanyl-1,3-benzoxazole (PubChem CID 69051605) has the molecular formula C9H10INOS and a molecular weight of 307.16 g/mol. Its IUPAC name is iodomethane;2-methylsulfanyl-1,3-benzoxazole.

Molecular Properties

Compound Nameiodomethane;2-methylsulfanyl-1,3-benzoxazole
PubChem CID69051605
Molecular FormulaC9H10INOS
Molecular Weight307.16 g/mol
Exact Mass306.95
IUPAC Nameiodomethane;2-methylsulfanyl-1,3-benzoxazole
SMILESCI.CSc1nc2ccccc2o1
InChIInChI=1S/C8H7NOS.CH3I/c1-11-8-9-6-4-2-3-5-7(6)10-8;1-2/h2-5H,1H3;1H3
InChIKeyMTGVCNMCSIKCNZ-UHFFFAOYSA-N
XLogP3.60
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.16
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzoxazol-2-ylsulfanyl)-N,N-dimethylmethanamine
CID 119085238
bis(1,3-benzoxazol-2-ylsulfanyl)-dibutylstannane
CID 10554282
3-(1,3-benzoxazol-2-ylsulfanyl)butan-2-ol
CID 79033827
CID 157241196
CID 157241196
2-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropan-1-amine
CID 104523422
2-(3,3-dimethylbutylsulfanyl)-1,3-benzoxazole
CID 69292158
4-(1,3-benzoxazol-2-ylsulfanyl)butan-1-ol
CID 43510116
7-methoxy-2-methylsulfanyl-1,3-benzoxazole
CID 130784427
3-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropan-1-amine
CID 61386489
9-(1,3-benzoxazol-2-ylsulfanyl)nonane-1-thiol
CID 105344726
2-(9-bromononylsulfanyl)-1,3-benzoxazole
CID 105343447
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoic acid
CID 1132680

Frequently Asked Questions

What is the IUPAC name of iodomethane;2-methylsulfanyl-1,3-benzoxazole?
The IUPAC name of iodomethane;2-methylsulfanyl-1,3-benzoxazole (CID 69051605) is iodomethane;2-methylsulfanyl-1,3-benzoxazole.
What is the SMILES notation for iodomethane;2-methylsulfanyl-1,3-benzoxazole?
The canonical SMILES for iodomethane;2-methylsulfanyl-1,3-benzoxazole is CI.CSc1nc2ccccc2o1.
What is the InChIKey of iodomethane;2-methylsulfanyl-1,3-benzoxazole?
The InChIKey is MTGVCNMCSIKCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NOS.CH3I/c1-11-8-9-6-4-2-3-5-7(6)10-8;1-2/h2-5H,1H3;1H3.
What are the key properties of iodomethane;2-methylsulfanyl-1,3-benzoxazole?
iodomethane;2-methylsulfanyl-1,3-benzoxazole has a molecular weight of 307.16 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iodomethane;2-methylsulfanyl-1,3-benzoxazole is sourced from PubChem (CID 69051605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).