3-phenylthiomorpholine

C10H13NS — CID 4685153

IUPAC3-phenylthiomorpholine
SMILESc1ccc(C2CSCCN2)cc1
InChIInChI=1S/C10H13NS/c1-2-4-9(5-3-1)10-8-12-7-6-11-10/h1-5,10-11H,6-8H2
InChIKeyJIBMCWSAEWAKIP-UHFFFAOYSA-N
MW179.29 g/mol
LogP2.06
Rot. Bonds1

About 3-phenylthiomorpholine

3-phenylthiomorpholine (PubChem CID 4685153) has the molecular formula C10H13NS and a molecular weight of 179.29 g/mol. Its IUPAC name is 3-phenylthiomorpholine.

Molecular Properties

Compound Name3-phenylthiomorpholine
PubChem CID4685153
Molecular FormulaC10H13NS
Molecular Weight179.29 g/mol
Exact Mass179.08
IUPAC Name3-phenylthiomorpholine
SMILESc1ccc(C2CSCCN2)cc1
InChIInChI=1S/C10H13NS/c1-2-4-9(5-3-1)10-8-12-7-6-11-10/h1-5,10-11H,6-8H2
InChIKeyJIBMCWSAEWAKIP-UHFFFAOYSA-N
XLogP2.06
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.29
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-phenylthiomorpholine?
The IUPAC name of 3-phenylthiomorpholine (CID 4685153) is 3-phenylthiomorpholine.
What is the SMILES notation for 3-phenylthiomorpholine?
The canonical SMILES for 3-phenylthiomorpholine is c1ccc(C2CSCCN2)cc1.
What is the InChIKey of 3-phenylthiomorpholine?
The InChIKey is JIBMCWSAEWAKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NS/c1-2-4-9(5-3-1)10-8-12-7-6-11-10/h1-5,10-11H,6-8H2.
What are the key properties of 3-phenylthiomorpholine?
3-phenylthiomorpholine has a molecular weight of 179.29 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylthiomorpholine is sourced from PubChem (CID 4685153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).