4-(azetidin-1-ylmethyl)thian-4-ol

C9H17NOS — CID 84732871

IUPAC4-(azetidin-1-ylmethyl)thian-4-ol
SMILESOC1(CN2CCC2)CCSCC1
InChIInChI=1S/C9H17NOS/c11-9(2-6-12-7-3-9)8-10-4-1-5-10/h11H,1-8H2
InChIKeyZKPNGQQDKZDGRN-UHFFFAOYSA-N
MW187.31 g/mol
LogP0.95
Rot. Bonds2

About 4-(azetidin-1-ylmethyl)thian-4-ol

4-(azetidin-1-ylmethyl)thian-4-ol (PubChem CID 84732871) has the molecular formula C9H17NOS and a molecular weight of 187.31 g/mol. Its IUPAC name is 4-(azetidin-1-ylmethyl)thian-4-ol.

Molecular Properties

Compound Name4-(azetidin-1-ylmethyl)thian-4-ol
PubChem CID84732871
Molecular FormulaC9H17NOS
Molecular Weight187.31 g/mol
Exact Mass187.10
IUPAC Name4-(azetidin-1-ylmethyl)thian-4-ol
SMILESOC1(CN2CCC2)CCSCC1
InChIInChI=1S/C9H17NOS/c11-9(2-6-12-7-3-9)8-10-4-1-5-10/h11H,1-8H2
InChIKeyZKPNGQQDKZDGRN-UHFFFAOYSA-N
XLogP0.95
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.31
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(azetidin-1-ylmethyl)thian-4-ol?
The IUPAC name of 4-(azetidin-1-ylmethyl)thian-4-ol (CID 84732871) is 4-(azetidin-1-ylmethyl)thian-4-ol.
What is the SMILES notation for 4-(azetidin-1-ylmethyl)thian-4-ol?
The canonical SMILES for 4-(azetidin-1-ylmethyl)thian-4-ol is OC1(CN2CCC2)CCSCC1.
What is the InChIKey of 4-(azetidin-1-ylmethyl)thian-4-ol?
The InChIKey is ZKPNGQQDKZDGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NOS/c11-9(2-6-12-7-3-9)8-10-4-1-5-10/h11H,1-8H2.
What are the key properties of 4-(azetidin-1-ylmethyl)thian-4-ol?
4-(azetidin-1-ylmethyl)thian-4-ol has a molecular weight of 187.31 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidin-1-ylmethyl)thian-4-ol is sourced from PubChem (CID 84732871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).