2-(8-methyl-2-propan-2-yl-3-sulfanylidene-1,4-benzoxazin-4-yl)acetic acid

C14H17NO3S — CID 14234703

IUPAC2-(8-methyl-2-propan-2-yl-3-sulfanylidene-1,4-benzoxazin-4-yl)acetic acid
SMILESCc1cccc2c1OC(C(C)C)C(=S)N2CC(=O)O
InChIInChI=1S/C14H17NO3S/c1-8(2)12-14(19)15(7-11(16)17)10-6-4-5-9(3)13(10)18-12/h4-6,8,12H,7H2,1-3H3,(H,16,17)
InChIKeyKBKCZSQBHAQKLY-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.63
Rot. Bonds3

About 2-(8-methyl-2-propan-2-yl-3-sulfanylidene-1,4-benzoxazin-4-yl)acetic acid

2-(8-methyl-2-propan-2-yl-3-sulfanylidene-1,4-benzoxazin-4-yl)acetic acid (PubChem CID 14234703) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-(8-methyl-2-propan-2-yl-3-sulfanylidene-1,4-benzoxazin-4-yl)acetic acid.

Molecular Properties

Compound Name2-(8-methyl-2-propan-2-yl-3-sulfanylidene-1,4-benzoxazin-4-yl)acetic acid
PubChem CID14234703
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name2-(8-methyl-2-propan-2-yl-3-sulfanylidene-1,4-benzoxazin-4-yl)acetic acid
SMILESCc1cccc2c1OC(C(C)C)C(=S)N2CC(=O)O
InChIInChI=1S/C14H17NO3S/c1-8(2)12-14(19)15(7-11(16)17)10-6-4-5-9(3)13(10)18-12/h4-6,8,12H,7H2,1-3H3,(H,16,17)
InChIKeyKBKCZSQBHAQKLY-UHFFFAOYSA-N
XLogP2.63
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.63
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 2-(8-methyl-2-propan-2-yl-3-sulfanylidene-1,4-benzoxazin-4-yl)acetic acid?
The IUPAC name of 2-(8-methyl-2-propan-2-yl-3-sulfanylidene-1,4-benzoxazin-4-yl)acetic acid (CID 14234703) is 2-(8-methyl-2-propan-2-yl-3-sulfanylidene-1,4-benzoxazin-4-yl)acetic acid.
What is the SMILES notation for 2-(8-methyl-2-propan-2-yl-3-sulfanylidene-1,4-benzoxazin-4-yl)acetic acid?
The canonical SMILES for 2-(8-methyl-2-propan-2-yl-3-sulfanylidene-1,4-benzoxazin-4-yl)acetic acid is Cc1cccc2c1OC(C(C)C)C(=S)N2CC(=O)O.
What is the InChIKey of 2-(8-methyl-2-propan-2-yl-3-sulfanylidene-1,4-benzoxazin-4-yl)acetic acid?
The InChIKey is KBKCZSQBHAQKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-8(2)12-14(19)15(7-11(16)17)10-6-4-5-9(3)13(10)18-12/h4-6,8,12H,7H2,1-3H3,(H,16,17).
What are the key properties of 2-(8-methyl-2-propan-2-yl-3-sulfanylidene-1,4-benzoxazin-4-yl)acetic acid?
2-(8-methyl-2-propan-2-yl-3-sulfanylidene-1,4-benzoxazin-4-yl)acetic acid has a molecular weight of 279.36 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-methyl-2-propan-2-yl-3-sulfanylidene-1,4-benzoxazin-4-yl)acetic acid is sourced from PubChem (CID 14234703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).