2-[3-[4-(hydroxymethyl)phenyl]sulfanylazetidin-3-yl]acetic acid

C12H15NO3S — CID 107141288

IUPAC2-[3-[4-(hydroxymethyl)phenyl]sulfanylazetidin-3-yl]acetic acid
SMILESO=C(O)CC1(Sc2ccc(CO)cc2)CNC1
InChIInChI=1S/C12H15NO3S/c14-6-9-1-3-10(4-2-9)17-12(5-11(15)16)7-13-8-12/h1-4,13-14H,5-8H2,(H,15,16)
InChIKeyPSIAQOWSENYDDC-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.09
Rot. Bonds5

About 2-[3-[4-(hydroxymethyl)phenyl]sulfanylazetidin-3-yl]acetic acid

2-[3-[4-(hydroxymethyl)phenyl]sulfanylazetidin-3-yl]acetic acid (PubChem CID 107141288) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 2-[3-[4-(hydroxymethyl)phenyl]sulfanylazetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-(hydroxymethyl)phenyl]sulfanylazetidin-3-yl]acetic acid
PubChem CID107141288
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name2-[3-[4-(hydroxymethyl)phenyl]sulfanylazetidin-3-yl]acetic acid
SMILESO=C(O)CC1(Sc2ccc(CO)cc2)CNC1
InChIInChI=1S/C12H15NO3S/c14-6-9-1-3-10(4-2-9)17-12(5-11(15)16)7-13-8-12/h1-4,13-14H,5-8H2,(H,15,16)
InChIKeyPSIAQOWSENYDDC-UHFFFAOYSA-N
XLogP1.09
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(hydroxymethyl)phenyl]sulfanylazetidin-3-yl]acetic acid?
The IUPAC name of 2-[3-[4-(hydroxymethyl)phenyl]sulfanylazetidin-3-yl]acetic acid (CID 107141288) is 2-[3-[4-(hydroxymethyl)phenyl]sulfanylazetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[3-[4-(hydroxymethyl)phenyl]sulfanylazetidin-3-yl]acetic acid?
The canonical SMILES for 2-[3-[4-(hydroxymethyl)phenyl]sulfanylazetidin-3-yl]acetic acid is O=C(O)CC1(Sc2ccc(CO)cc2)CNC1.
What is the InChIKey of 2-[3-[4-(hydroxymethyl)phenyl]sulfanylazetidin-3-yl]acetic acid?
The InChIKey is PSIAQOWSENYDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c14-6-9-1-3-10(4-2-9)17-12(5-11(15)16)7-13-8-12/h1-4,13-14H,5-8H2,(H,15,16).
What are the key properties of 2-[3-[4-(hydroxymethyl)phenyl]sulfanylazetidin-3-yl]acetic acid?
2-[3-[4-(hydroxymethyl)phenyl]sulfanylazetidin-3-yl]acetic acid has a molecular weight of 253.32 g/mol, XLogP of 1.09, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(hydroxymethyl)phenyl]sulfanylazetidin-3-yl]acetic acid is sourced from PubChem (CID 107141288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).