spiro[3,4-dihydrothieno[3,4-b][1,4]oxazine-2,1'-cyclohexane]-5-carboxylic acid

C12H15NO3S — CID 82376578

IUPACspiro[3,4-dihydrothieno[3,4-b][1,4]oxazine-2,1'-cyclohexane]-5-carboxylic acid
SMILESO=C(O)c1scc2c1NCC1(CCCCC1)O2
InChIInChI=1S/C12H15NO3S/c14-11(15)10-9-8(6-17-10)16-12(7-13-9)4-2-1-3-5-12/h6,13H,1-5,7H2,(H,14,15)
InChIKeyRPIIEKWRMVBSRX-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.95
Rot. Bonds1

About spiro[3,4-dihydrothieno[3,4-b][1,4]oxazine-2,1'-cyclohexane]-5-carboxylic acid

spiro[3,4-dihydrothieno[3,4-b][1,4]oxazine-2,1'-cyclohexane]-5-carboxylic acid (PubChem CID 82376578) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is spiro[3,4-dihydrothieno[3,4-b][1,4]oxazine-2,1'-cyclohexane]-5-carboxylic acid.

Molecular Properties

Compound Namespiro[3,4-dihydrothieno[3,4-b][1,4]oxazine-2,1'-cyclohexane]-5-carboxylic acid
PubChem CID82376578
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Namespiro[3,4-dihydrothieno[3,4-b][1,4]oxazine-2,1'-cyclohexane]-5-carboxylic acid
SMILESO=C(O)c1scc2c1NCC1(CCCCC1)O2
InChIInChI=1S/C12H15NO3S/c14-11(15)10-9-8(6-17-10)16-12(7-13-9)4-2-1-3-5-12/h6,13H,1-5,7H2,(H,14,15)
InChIKeyRPIIEKWRMVBSRX-UHFFFAOYSA-N
XLogP2.95
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

spiro[3,4-dihydrothieno[3,4-b][1,4]oxazine-2,1'-cyclopentane]-5-carboxylic acid
CID 82376580
spiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclohexane]-5-ol
CID 115097986
5-methylspiro[3,4-dihydropyrrolo[3,2-b][1,4]oxazine-2,1'-cyclohexane]-6-carboxylic acid
CID 82377689
spiro[3,4-dihydrofuro[3,4-b][1,4]oxazine-2,1'-cyclohexane]-7-carboxylic acid
CID 82377124
2-oxospiro[1,4-dihydrothieno[3,4-b]pyrazine-3,1'-cyclopentane]-7-carboxylic acid
CID 82376398
(5R)-9-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 95722187
spiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclohexane]-7-ol
CID 115098139
2-methyl-3-oxo-4H-thieno[3,4-b][1,4]oxazine-5-carboxylic acid
CID 82376415
4-oxo-2,3-dihydro-1H-thieno[3,4-b]pyridine-7-carboxylic acid
CID 112545369
spiro[3,4-dihydrofuro[3,4-b][1,4]oxazine-2,1'-cyclopentane]
CID 82377337
5-bromospiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclobutane]
CID 115097313
1-oxa-3-azaspiro[4.5]decane-2-thione
CID 10236033

Frequently Asked Questions

What is the IUPAC name of spiro[3,4-dihydrothieno[3,4-b][1,4]oxazine-2,1'-cyclohexane]-5-carboxylic acid?
The IUPAC name of spiro[3,4-dihydrothieno[3,4-b][1,4]oxazine-2,1'-cyclohexane]-5-carboxylic acid (CID 82376578) is spiro[3,4-dihydrothieno[3,4-b][1,4]oxazine-2,1'-cyclohexane]-5-carboxylic acid.
What is the SMILES notation for spiro[3,4-dihydrothieno[3,4-b][1,4]oxazine-2,1'-cyclohexane]-5-carboxylic acid?
The canonical SMILES for spiro[3,4-dihydrothieno[3,4-b][1,4]oxazine-2,1'-cyclohexane]-5-carboxylic acid is O=C(O)c1scc2c1NCC1(CCCCC1)O2.
What is the InChIKey of spiro[3,4-dihydrothieno[3,4-b][1,4]oxazine-2,1'-cyclohexane]-5-carboxylic acid?
The InChIKey is RPIIEKWRMVBSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c14-11(15)10-9-8(6-17-10)16-12(7-13-9)4-2-1-3-5-12/h6,13H,1-5,7H2,(H,14,15).
What are the key properties of spiro[3,4-dihydrothieno[3,4-b][1,4]oxazine-2,1'-cyclohexane]-5-carboxylic acid?
spiro[3,4-dihydrothieno[3,4-b][1,4]oxazine-2,1'-cyclohexane]-5-carboxylic acid has a molecular weight of 253.32 g/mol, XLogP of 2.95, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[3,4-dihydrothieno[3,4-b][1,4]oxazine-2,1'-cyclohexane]-5-carboxylic acid is sourced from PubChem (CID 82376578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).