3-[2-(3-hydroxypropylsulfanyl)ethyl]-1,3-benzoxazol-2-one

C12H15NO3S — CID 66114976

IUPAC3-[2-(3-hydroxypropylsulfanyl)ethyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CCSCCCO
InChIInChI=1S/C12H15NO3S/c14-7-3-8-17-9-6-13-10-4-1-2-5-11(10)16-12(13)15/h1-2,4-5,14H,3,6-9H2
InChIKeyATQWWVWORGBEEA-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.71
Rot. Bonds6

About 3-[2-(3-hydroxypropylsulfanyl)ethyl]-1,3-benzoxazol-2-one

3-[2-(3-hydroxypropylsulfanyl)ethyl]-1,3-benzoxazol-2-one (PubChem CID 66114976) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 3-[2-(3-hydroxypropylsulfanyl)ethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-(3-hydroxypropylsulfanyl)ethyl]-1,3-benzoxazol-2-one
PubChem CID66114976
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name3-[2-(3-hydroxypropylsulfanyl)ethyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CCSCCCO
InChIInChI=1S/C12H15NO3S/c14-7-3-8-17-9-6-13-10-4-1-2-5-11(10)16-12(13)15/h1-2,4-5,14H,3,6-9H2
InChIKeyATQWWVWORGBEEA-UHFFFAOYSA-N
XLogP1.71
TPSA55.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylsulfanylmethyl]cyclopropyl]acetic acid
CID 65444105
3-(5-bromopentyl)-1,3-benzoxazol-2-one
CID 24806895
3-(4-oxohexyl)-1,3-benzoxazol-2-one
CID 106801664
3-(2-oxo-1,3-benzoxazol-3-yl)propanenitrile
CID 2799290
2-(2-oxo-1,3-benzoxazol-3-yl)ethyl acetate
CID 142790595
3-[5-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one
CID 58511876
N-(2-benzylsulfanylethyl)-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 18195767
3-[2-(4-amino-3-fluorophenyl)sulfanylethyl]-1,3-benzoxazol-2-one
CID 79131198
3-[2-(butylamino)ethyl]-1,3-benzoxazol-2-one
CID 60765754
3-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-benzoxazol-2-one
CID 33276220
4-amino-3-(3-hydroxypropyl)-1,3-benzoxazol-2-one
CID 82345373
3-(3-hydroxypropyl)-6-methyl-1,3-benzoxazol-2-one
CID 82344647

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-hydroxypropylsulfanyl)ethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-(3-hydroxypropylsulfanyl)ethyl]-1,3-benzoxazol-2-one (CID 66114976) is 3-[2-(3-hydroxypropylsulfanyl)ethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-(3-hydroxypropylsulfanyl)ethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-(3-hydroxypropylsulfanyl)ethyl]-1,3-benzoxazol-2-one is O=c1oc2ccccc2n1CCSCCCO.
What is the InChIKey of 3-[2-(3-hydroxypropylsulfanyl)ethyl]-1,3-benzoxazol-2-one?
The InChIKey is ATQWWVWORGBEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c14-7-3-8-17-9-6-13-10-4-1-2-5-11(10)16-12(13)15/h1-2,4-5,14H,3,6-9H2.
What are the key properties of 3-[2-(3-hydroxypropylsulfanyl)ethyl]-1,3-benzoxazol-2-one?
3-[2-(3-hydroxypropylsulfanyl)ethyl]-1,3-benzoxazol-2-one has a molecular weight of 253.32 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-hydroxypropylsulfanyl)ethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 66114976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).