[(6-methyl-2,3-dihydrothiochromen-4-ylidene)amino] cyclopropanecarboxylate

C14H15NO2S — CID 1482825

IUPAC[(6-methyl-2,3-dihydrothiochromen-4-ylidene)amino] cyclopropanecarboxylate
SMILESCc1ccc2c(c1)C(=NOC(=O)C1CC1)CCS2
InChIInChI=1S/C14H15NO2S/c1-9-2-5-13-11(8-9)12(6-7-18-13)15-17-14(16)10-3-4-10/h2,5,8,10H,3-4,6-7H2,1H3
InChIKeyGMONLGSYXOORBR-UHFFFAOYSA-N
MW261.35 g/mol
LogP3.15
Rot. Bonds2

About [(6-methyl-2,3-dihydrothiochromen-4-ylidene)amino] cyclopropanecarboxylate

[(6-methyl-2,3-dihydrothiochromen-4-ylidene)amino] cyclopropanecarboxylate (PubChem CID 1482825) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is [(6-methyl-2,3-dihydrothiochromen-4-ylidene)amino] cyclopropanecarboxylate.

Molecular Properties

Compound Name[(6-methyl-2,3-dihydrothiochromen-4-ylidene)amino] cyclopropanecarboxylate
PubChem CID1482825
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name[(6-methyl-2,3-dihydrothiochromen-4-ylidene)amino] cyclopropanecarboxylate
SMILESCc1ccc2c(c1)C(=NOC(=O)C1CC1)CCS2
InChIInChI=1S/C14H15NO2S/c1-9-2-5-13-11(8-9)12(6-7-18-13)15-17-14(16)10-3-4-10/h2,5,8,10H,3-4,6-7H2,1H3
InChIKeyGMONLGSYXOORBR-UHFFFAOYSA-N
XLogP3.15
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(6-methyl-2,3-dihydrothiochromen-4-ylidene)amino] cyclopropanecarboxylate?
The IUPAC name of [(6-methyl-2,3-dihydrothiochromen-4-ylidene)amino] cyclopropanecarboxylate (CID 1482825) is [(6-methyl-2,3-dihydrothiochromen-4-ylidene)amino] cyclopropanecarboxylate.
What is the SMILES notation for [(6-methyl-2,3-dihydrothiochromen-4-ylidene)amino] cyclopropanecarboxylate?
The canonical SMILES for [(6-methyl-2,3-dihydrothiochromen-4-ylidene)amino] cyclopropanecarboxylate is Cc1ccc2c(c1)C(=NOC(=O)C1CC1)CCS2.
What is the InChIKey of [(6-methyl-2,3-dihydrothiochromen-4-ylidene)amino] cyclopropanecarboxylate?
The InChIKey is GMONLGSYXOORBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c1-9-2-5-13-11(8-9)12(6-7-18-13)15-17-14(16)10-3-4-10/h2,5,8,10H,3-4,6-7H2,1H3.
What are the key properties of [(6-methyl-2,3-dihydrothiochromen-4-ylidene)amino] cyclopropanecarboxylate?
[(6-methyl-2,3-dihydrothiochromen-4-ylidene)amino] cyclopropanecarboxylate has a molecular weight of 261.35 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6-methyl-2,3-dihydrothiochromen-4-ylidene)amino] cyclopropanecarboxylate is sourced from PubChem (CID 1482825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).