4-[2-bromo-4-(isocyanatomethyl)phenyl]thiane

C13H14BrNOS — CID 117497301

IUPAC4-[2-bromo-4-(isocyanatomethyl)phenyl]thiane
SMILESO=C=NCc1ccc(C2CCSCC2)c(Br)c1
InChIInChI=1S/C13H14BrNOS/c14-13-7-10(8-15-9-16)1-2-12(13)11-3-5-17-6-4-11/h1-2,7,11H,3-6,8H2
InChIKeyXCFQLIJSXIYTRS-UHFFFAOYSA-N
MW312.23 g/mol
LogP3.90
Rot. Bonds3

About 4-[2-bromo-4-(isocyanatomethyl)phenyl]thiane

4-[2-bromo-4-(isocyanatomethyl)phenyl]thiane (PubChem CID 117497301) has the molecular formula C13H14BrNOS and a molecular weight of 312.23 g/mol. Its IUPAC name is 4-[2-bromo-4-(isocyanatomethyl)phenyl]thiane.

Molecular Properties

Compound Name4-[2-bromo-4-(isocyanatomethyl)phenyl]thiane
PubChem CID117497301
Molecular FormulaC13H14BrNOS
Molecular Weight312.23 g/mol
Exact Mass311.00
IUPAC Name4-[2-bromo-4-(isocyanatomethyl)phenyl]thiane
SMILESO=C=NCc1ccc(C2CCSCC2)c(Br)c1
InChIInChI=1S/C13H14BrNOS/c14-13-7-10(8-15-9-16)1-2-12(13)11-3-5-17-6-4-11/h1-2,7,11H,3-6,8H2
InChIKeyXCFQLIJSXIYTRS-UHFFFAOYSA-N
XLogP3.90
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-(thian-4-yl)phenol
CID 84713621
5-bromo-7-(isocyanatomethyl)-1,2,3,4-tetrahydronaphthalene
CID 117419064
(3-bromo-4-cyclopropylphenyl)methanesulfonyl chloride
CID 117494295
1-bromo-5-(isocyanatomethyl)-2,3-bis(methylsulfanyl)benzene
CID 117489439
1-[3-bromo-4-(1-methylpiperidin-4-yl)phenyl]propan-2-one
CID 117495014
1-cyclobutyloxy-3-(isocyanatomethyl)benzene
CID 117291474
1-(isocyanatomethyl)-3-(nitrosomethyl)benzene
CID 134350413
1-cyclopentyloxy-4-(isocyanatomethyl)-2-methoxybenzene
CID 117370516
1,3-bis(isocyanatomethyl)benzene;2,4-diisocyanato-1-methylcyclohexane
CID 88626829
1-(2-isocyanatoethyl)-3-(isocyanatomethyl)benzene
CID 89223624
4-[5-(isocyanatomethyl)-2-methoxyphenoxy]oxane
CID 117412382
2,2,3,3-tetrafluoro-6-(isocyanatomethyl)-1,4-benzodioxine
CID 117411793

Frequently Asked Questions

What is the IUPAC name of 4-[2-bromo-4-(isocyanatomethyl)phenyl]thiane?
The IUPAC name of 4-[2-bromo-4-(isocyanatomethyl)phenyl]thiane (CID 117497301) is 4-[2-bromo-4-(isocyanatomethyl)phenyl]thiane.
What is the SMILES notation for 4-[2-bromo-4-(isocyanatomethyl)phenyl]thiane?
The canonical SMILES for 4-[2-bromo-4-(isocyanatomethyl)phenyl]thiane is O=C=NCc1ccc(C2CCSCC2)c(Br)c1.
What is the InChIKey of 4-[2-bromo-4-(isocyanatomethyl)phenyl]thiane?
The InChIKey is XCFQLIJSXIYTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNOS/c14-13-7-10(8-15-9-16)1-2-12(13)11-3-5-17-6-4-11/h1-2,7,11H,3-6,8H2.
What are the key properties of 4-[2-bromo-4-(isocyanatomethyl)phenyl]thiane?
4-[2-bromo-4-(isocyanatomethyl)phenyl]thiane has a molecular weight of 312.23 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bromo-4-(isocyanatomethyl)phenyl]thiane is sourced from PubChem (CID 117497301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).