4-[(4-iodophenyl)methyl]-3-methylsulfonylthiomorpholine

C12H16INO2S2 — CID 66383011

IUPAC4-[(4-iodophenyl)methyl]-3-methylsulfonylthiomorpholine
SMILESCS(=O)(=O)C1CSCCN1Cc1ccc(I)cc1
InChIInChI=1S/C12H16INO2S2/c1-18(15,16)12-9-17-7-6-14(12)8-10-2-4-11(13)5-3-10/h2-5,12H,6-9H2,1H3
InChIKeyKJXGPHAAAOJEJV-UHFFFAOYSA-N
MW397.30 g/mol
LogP2.21
Rot. Bonds3

About 4-[(4-iodophenyl)methyl]-3-methylsulfonylthiomorpholine

4-[(4-iodophenyl)methyl]-3-methylsulfonylthiomorpholine (PubChem CID 66383011) has the molecular formula C12H16INO2S2 and a molecular weight of 397.30 g/mol. Its IUPAC name is 4-[(4-iodophenyl)methyl]-3-methylsulfonylthiomorpholine.

Molecular Properties

Compound Name4-[(4-iodophenyl)methyl]-3-methylsulfonylthiomorpholine
PubChem CID66383011
Molecular FormulaC12H16INO2S2
Molecular Weight397.30 g/mol
Exact Mass396.97
IUPAC Name4-[(4-iodophenyl)methyl]-3-methylsulfonylthiomorpholine
SMILESCS(=O)(=O)C1CSCCN1Cc1ccc(I)cc1
InChIInChI=1S/C12H16INO2S2/c1-18(15,16)12-9-17-7-6-14(12)8-10-2-4-11(13)5-3-10/h2-5,12H,6-9H2,1H3
InChIKeyKJXGPHAAAOJEJV-UHFFFAOYSA-N
XLogP2.21
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.30
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-bromophenyl)methyl]-3-ethylsulfonylthiomorpholine
CID 66378295
2-[4-[(3-ethylsulfonylthiomorpholin-4-yl)methyl]phenyl]ethanamine
CID 66377959
6-[(3-methylsulfonylthiomorpholin-4-yl)methyl]-1,3-benzothiazol-2-amine
CID 66384420
3-[(3-methylsulfonylthiomorpholin-4-yl)methyl]benzohydrazide
CID 66382662
N-[[2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]phenyl]methyl]ethanamine
CID 66384379
N-methyl-6-[(3-methylsulfonylthiomorpholin-4-yl)methyl]pyridin-2-amine
CID 79230716
5-[(3-methylsulfonylthiomorpholin-4-yl)methyl]-1,3-thiazol-2-amine
CID 79773868
N-methyl-3-[(3-methylsulfonylthiomorpholin-4-yl)methyl]pyridin-2-amine
CID 66383594
3-amino-4-[(3-methylsulfonylthiomorpholin-4-yl)methyl]benzamide
CID 66382955
1-(furan-2-yl)-2-(3-methylsulfonylthiomorpholin-4-yl)ethanone
CID 66382608
2-(3-methylsulfonylthiomorpholin-4-yl)-1-phenylethanamine
CID 66383750
1-(3-methylsulfonylthiomorpholin-4-yl)-2-phenylpropan-2-ol
CID 66383197

Frequently Asked Questions

What is the IUPAC name of 4-[(4-iodophenyl)methyl]-3-methylsulfonylthiomorpholine?
The IUPAC name of 4-[(4-iodophenyl)methyl]-3-methylsulfonylthiomorpholine (CID 66383011) is 4-[(4-iodophenyl)methyl]-3-methylsulfonylthiomorpholine.
What is the SMILES notation for 4-[(4-iodophenyl)methyl]-3-methylsulfonylthiomorpholine?
The canonical SMILES for 4-[(4-iodophenyl)methyl]-3-methylsulfonylthiomorpholine is CS(=O)(=O)C1CSCCN1Cc1ccc(I)cc1.
What is the InChIKey of 4-[(4-iodophenyl)methyl]-3-methylsulfonylthiomorpholine?
The InChIKey is KJXGPHAAAOJEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16INO2S2/c1-18(15,16)12-9-17-7-6-14(12)8-10-2-4-11(13)5-3-10/h2-5,12H,6-9H2,1H3.
What are the key properties of 4-[(4-iodophenyl)methyl]-3-methylsulfonylthiomorpholine?
4-[(4-iodophenyl)methyl]-3-methylsulfonylthiomorpholine has a molecular weight of 397.30 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-iodophenyl)methyl]-3-methylsulfonylthiomorpholine is sourced from PubChem (CID 66383011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).