4-[2,8-di(propan-2-yl)-3-sulfanylidene-1,4-benzoxazin-4-yl]butanoic acid

C18H25NO3S — CID 24737943

IUPAC4-[2,8-di(propan-2-yl)-3-sulfanylidene-1,4-benzoxazin-4-yl]butanoic acid
SMILESCC(C)c1cccc2c1OC(C(C)C)C(=S)N2CCCC(=O)O
InChIInChI=1S/C18H25NO3S/c1-11(2)13-7-5-8-14-17(13)22-16(12(3)4)18(23)19(14)10-6-9-15(20)21/h5,7-8,11-12,16H,6,9-10H2,1-4H3,(H,20,21)
InChIKeyJGGQOEQRLSHJKM-UHFFFAOYSA-N
MW335.47 g/mol
LogP4.23
Rot. Bonds6

About 4-[2,8-di(propan-2-yl)-3-sulfanylidene-1,4-benzoxazin-4-yl]butanoic acid

4-[2,8-di(propan-2-yl)-3-sulfanylidene-1,4-benzoxazin-4-yl]butanoic acid (PubChem CID 24737943) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is 4-[2,8-di(propan-2-yl)-3-sulfanylidene-1,4-benzoxazin-4-yl]butanoic acid.

Molecular Properties

Compound Name4-[2,8-di(propan-2-yl)-3-sulfanylidene-1,4-benzoxazin-4-yl]butanoic acid
PubChem CID24737943
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Name4-[2,8-di(propan-2-yl)-3-sulfanylidene-1,4-benzoxazin-4-yl]butanoic acid
SMILESCC(C)c1cccc2c1OC(C(C)C)C(=S)N2CCCC(=O)O
InChIInChI=1S/C18H25NO3S/c1-11(2)13-7-5-8-14-17(13)22-16(12(3)4)18(23)19(14)10-6-9-15(20)21/h5,7-8,11-12,16H,6,9-10H2,1-4H3,(H,20,21)
InChIKeyJGGQOEQRLSHJKM-UHFFFAOYSA-N
XLogP4.23
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2,8-di(propan-2-yl)-3-sulfanylidene-1,4-benzoxazin-4-yl]butanoic acid?
The IUPAC name of 4-[2,8-di(propan-2-yl)-3-sulfanylidene-1,4-benzoxazin-4-yl]butanoic acid (CID 24737943) is 4-[2,8-di(propan-2-yl)-3-sulfanylidene-1,4-benzoxazin-4-yl]butanoic acid.
What is the SMILES notation for 4-[2,8-di(propan-2-yl)-3-sulfanylidene-1,4-benzoxazin-4-yl]butanoic acid?
The canonical SMILES for 4-[2,8-di(propan-2-yl)-3-sulfanylidene-1,4-benzoxazin-4-yl]butanoic acid is CC(C)c1cccc2c1OC(C(C)C)C(=S)N2CCCC(=O)O.
What is the InChIKey of 4-[2,8-di(propan-2-yl)-3-sulfanylidene-1,4-benzoxazin-4-yl]butanoic acid?
The InChIKey is JGGQOEQRLSHJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3S/c1-11(2)13-7-5-8-14-17(13)22-16(12(3)4)18(23)19(14)10-6-9-15(20)21/h5,7-8,11-12,16H,6,9-10H2,1-4H3,(H,20,21).
What are the key properties of 4-[2,8-di(propan-2-yl)-3-sulfanylidene-1,4-benzoxazin-4-yl]butanoic acid?
4-[2,8-di(propan-2-yl)-3-sulfanylidene-1,4-benzoxazin-4-yl]butanoic acid has a molecular weight of 335.47 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,8-di(propan-2-yl)-3-sulfanylidene-1,4-benzoxazin-4-yl]butanoic acid is sourced from PubChem (CID 24737943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).