2-[(2-phenyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)sulfanyl]acetic acid

C16H15NO3S — CID 82355270

IUPAC2-[(2-phenyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1ccc2c(c1)NCC(c1ccccc1)O2
InChIInChI=1S/C16H15NO3S/c18-16(19)10-21-12-6-7-14-13(8-12)17-9-15(20-14)11-4-2-1-3-5-11/h1-8,15,17H,9-10H2,(H,18,19)
InChIKeyMYARRRGXDMANRK-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.41
Rot. Bonds4

About 2-[(2-phenyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)sulfanyl]acetic acid

2-[(2-phenyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)sulfanyl]acetic acid (PubChem CID 82355270) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-[(2-phenyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(2-phenyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)sulfanyl]acetic acid
PubChem CID82355270
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name2-[(2-phenyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1ccc2c(c1)NCC(c1ccccc1)O2
InChIInChI=1S/C16H15NO3S/c18-16(19)10-21-12-6-7-14-13(8-12)17-9-15(20-14)11-4-2-1-3-5-11/h1-8,15,17H,9-10H2,(H,18,19)
InChIKeyMYARRRGXDMANRK-UHFFFAOYSA-N
XLogP3.41
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(2-methylpropylsulfanyl)-2-phenyl-3,4-dihydro-2H-1,4-benzoxazine
CID 82355398
6-methylsulfanyl-2-phenyl-3,4-dihydro-2H-1,4-benzoxazine
CID 82355438
2-(butan-2-ylamino)-1-(2-phenyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone
CID 82261882
N-methyl-N-[2-(2-phenyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]butan-1-amine
CID 82261076
7-methyl-2-phenyl-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 102196486
2-[(4-propanoyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfanyl]acetic acid
CID 82355284
5-phenyl-1,3-oxazolidine-2-thione
CID 10397377
2-methylpropane;(5R)-5-phenyl-1,3-oxazolidin-2-one
CID 158495868
4-oxo-2-phenyl-2,3-dihydrochromene-6-carboxylic acid
CID 5270553
calcium;carbonic acid;hydride;2-phenyl-3,4-dihydro-2H-chromene
CID 175471981
8-methyl-2-phenyl-3,4-dihydro-2H-1,4-benzoxazine
CID 59679612
2-(6-tert-butyl-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetic acid
CID 82142560

Frequently Asked Questions

What is the IUPAC name of 2-[(2-phenyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(2-phenyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)sulfanyl]acetic acid (CID 82355270) is 2-[(2-phenyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(2-phenyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(2-phenyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)sulfanyl]acetic acid is O=C(O)CSc1ccc2c(c1)NCC(c1ccccc1)O2.
What is the InChIKey of 2-[(2-phenyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)sulfanyl]acetic acid?
The InChIKey is MYARRRGXDMANRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c18-16(19)10-21-12-6-7-14-13(8-12)17-9-15(20-14)11-4-2-1-3-5-11/h1-8,15,17H,9-10H2,(H,18,19).
What are the key properties of 2-[(2-phenyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)sulfanyl]acetic acid?
2-[(2-phenyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)sulfanyl]acetic acid has a molecular weight of 301.37 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-phenyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)sulfanyl]acetic acid is sourced from PubChem (CID 82355270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).