4-[(4-methylsulfanylphenyl)methyl]thiomorpholine

C12H17NS2 — CID 1377280

IUPAC4-[(4-methylsulfanylphenyl)methyl]thiomorpholine
SMILESCSc1ccc(CN2CCSCC2)cc1
InChIInChI=1S/C12H17NS2/c1-14-12-4-2-11(3-5-12)10-13-6-8-15-9-7-13/h2-5H,6-10H2,1H3
InChIKeyDAHDCMHRARAXKM-UHFFFAOYSA-N
MW239.41 g/mol
LogP2.96
Rot. Bonds3

About 4-[(4-methylsulfanylphenyl)methyl]thiomorpholine

4-[(4-methylsulfanylphenyl)methyl]thiomorpholine (PubChem CID 1377280) has the molecular formula C12H17NS2 and a molecular weight of 239.41 g/mol. Its IUPAC name is 4-[(4-methylsulfanylphenyl)methyl]thiomorpholine.

Molecular Properties

Compound Name4-[(4-methylsulfanylphenyl)methyl]thiomorpholine
PubChem CID1377280
Molecular FormulaC12H17NS2
Molecular Weight239.41 g/mol
Exact Mass239.08
IUPAC Name4-[(4-methylsulfanylphenyl)methyl]thiomorpholine
SMILESCSc1ccc(CN2CCSCC2)cc1
InChIInChI=1S/C12H17NS2/c1-14-12-4-2-11(3-5-12)10-13-6-8-15-9-7-13/h2-5H,6-10H2,1H3
InChIKeyDAHDCMHRARAXKM-UHFFFAOYSA-N
XLogP2.96
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.41
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylsulfanylphenyl)methyl]thiomorpholine?
The IUPAC name of 4-[(4-methylsulfanylphenyl)methyl]thiomorpholine (CID 1377280) is 4-[(4-methylsulfanylphenyl)methyl]thiomorpholine.
What is the SMILES notation for 4-[(4-methylsulfanylphenyl)methyl]thiomorpholine?
The canonical SMILES for 4-[(4-methylsulfanylphenyl)methyl]thiomorpholine is CSc1ccc(CN2CCSCC2)cc1.
What is the InChIKey of 4-[(4-methylsulfanylphenyl)methyl]thiomorpholine?
The InChIKey is DAHDCMHRARAXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NS2/c1-14-12-4-2-11(3-5-12)10-13-6-8-15-9-7-13/h2-5H,6-10H2,1H3.
What are the key properties of 4-[(4-methylsulfanylphenyl)methyl]thiomorpholine?
4-[(4-methylsulfanylphenyl)methyl]thiomorpholine has a molecular weight of 239.41 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylsulfanylphenyl)methyl]thiomorpholine is sourced from PubChem (CID 1377280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).