4-(isocyanatomethyl)-6-methoxy-3,4-dihydro-2H-thiochromene

C12H13NO2S — CID 83841981

IUPAC4-(isocyanatomethyl)-6-methoxy-3,4-dihydro-2H-thiochromene
SMILESCOc1ccc2c(c1)C(CN=C=O)CCS2
InChIInChI=1S/C12H13NO2S/c1-15-10-2-3-12-11(6-10)9(4-5-16-12)7-13-8-14/h2-3,6,9H,4-5,7H2,1H3
InChIKeyXDIDHZWKPSTISI-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.61
Rot. Bonds3

About 4-(isocyanatomethyl)-6-methoxy-3,4-dihydro-2H-thiochromene

4-(isocyanatomethyl)-6-methoxy-3,4-dihydro-2H-thiochromene (PubChem CID 83841981) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is 4-(isocyanatomethyl)-6-methoxy-3,4-dihydro-2H-thiochromene.

Molecular Properties

Compound Name4-(isocyanatomethyl)-6-methoxy-3,4-dihydro-2H-thiochromene
PubChem CID83841981
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name4-(isocyanatomethyl)-6-methoxy-3,4-dihydro-2H-thiochromene
SMILESCOc1ccc2c(c1)C(CN=C=O)CCS2
InChIInChI=1S/C12H13NO2S/c1-15-10-2-3-12-11(6-10)9(4-5-16-12)7-13-8-14/h2-3,6,9H,4-5,7H2,1H3
InChIKeyXDIDHZWKPSTISI-UHFFFAOYSA-N
XLogP2.61
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-methoxy-3,4-dihydro-2H-thiochromene-4-carbaldehyde
CID 83909235
2-(7-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)ethanamine
CID 82388911
7-methoxy-4-methyl-3,4-dihydro-2H-thiochromene
CID 121216944
2-(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)acetic acid
CID 83911058
(2R)-2-[(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)methyl]pyrrolidine
CID 178102485
3-(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropanoic acid
CID 117202458
3-(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)-2,2-dimethylpropanoic acid
CID 117202459
2-[(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)methyl]-1-methylpyrrolidine
CID 178102472
(2R)-1-[[(5R)-7-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]amino]propan-2-ol
CID 99824226
N'-(3,5-dimethoxyphenyl)-N-(7-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)ethane-1,2-diamine
CID 166234247
N-ethyl-8-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-amine
CID 102972118
2-amino-2-(7-methoxy-3,4-dihydro-2H-thiochromen-4-yl)ethanol
CID 83912486

Frequently Asked Questions

What is the IUPAC name of 4-(isocyanatomethyl)-6-methoxy-3,4-dihydro-2H-thiochromene?
The IUPAC name of 4-(isocyanatomethyl)-6-methoxy-3,4-dihydro-2H-thiochromene (CID 83841981) is 4-(isocyanatomethyl)-6-methoxy-3,4-dihydro-2H-thiochromene.
What is the SMILES notation for 4-(isocyanatomethyl)-6-methoxy-3,4-dihydro-2H-thiochromene?
The canonical SMILES for 4-(isocyanatomethyl)-6-methoxy-3,4-dihydro-2H-thiochromene is COc1ccc2c(c1)C(CN=C=O)CCS2.
What is the InChIKey of 4-(isocyanatomethyl)-6-methoxy-3,4-dihydro-2H-thiochromene?
The InChIKey is XDIDHZWKPSTISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-15-10-2-3-12-11(6-10)9(4-5-16-12)7-13-8-14/h2-3,6,9H,4-5,7H2,1H3.
What are the key properties of 4-(isocyanatomethyl)-6-methoxy-3,4-dihydro-2H-thiochromene?
4-(isocyanatomethyl)-6-methoxy-3,4-dihydro-2H-thiochromene has a molecular weight of 235.31 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(isocyanatomethyl)-6-methoxy-3,4-dihydro-2H-thiochromene is sourced from PubChem (CID 83841981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).