(4S)-2-[(4-methoxyphenyl)methyl]-4-methyl-1,2,5-thiadiazolidine

C11H16N2OS — CID 145440473

IUPAC(4S)-2-[(4-methoxyphenyl)methyl]-4-methyl-1,2,5-thiadiazolidine
SMILESCOc1ccc(CN2C[C@H](C)NS2)cc1
InChIInChI=1S/C11H16N2OS/c1-9-7-13(15-12-9)8-10-3-5-11(14-2)6-4-10/h3-6,9,12H,7-8H2,1-2H3/t9-/m0/s1
InChIKeyTZMKIJMEBBCZDM-VIFPVBQESA-N
MW224.33 g/mol
LogP2.05
Rot. Bonds3

About (4S)-2-[(4-methoxyphenyl)methyl]-4-methyl-1,2,5-thiadiazolidine

(4S)-2-[(4-methoxyphenyl)methyl]-4-methyl-1,2,5-thiadiazolidine (PubChem CID 145440473) has the molecular formula C11H16N2OS and a molecular weight of 224.33 g/mol. Its IUPAC name is (4S)-2-[(4-methoxyphenyl)methyl]-4-methyl-1,2,5-thiadiazolidine.

Molecular Properties

Compound Name(4S)-2-[(4-methoxyphenyl)methyl]-4-methyl-1,2,5-thiadiazolidine
PubChem CID145440473
Molecular FormulaC11H16N2OS
Molecular Weight224.33 g/mol
Exact Mass224.10
IUPAC Name(4S)-2-[(4-methoxyphenyl)methyl]-4-methyl-1,2,5-thiadiazolidine
SMILESCOc1ccc(CN2C[C@H](C)NS2)cc1
InChIInChI=1S/C11H16N2OS/c1-9-7-13(15-12-9)8-10-3-5-11(14-2)6-4-10/h3-6,9,12H,7-8H2,1-2H3/t9-/m0/s1
InChIKeyTZMKIJMEBBCZDM-VIFPVBQESA-N
XLogP2.05
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine
CID 66524664
(3R)-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine
CID 86328502
1,3,5-tris[(4-methoxyphenyl)methyl]triazinane
CID 69010475
2-[(4-methoxyphenyl)methyl]-1,2-thiazolidine
CID 101352609
3-fluoro-1-[(4-methoxyphenyl)methyl]azetidine
CID 135395442
12-[(4-methoxyphenyl)methyl]-10-methyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene
CID 156565462
1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane
CID 66887441
[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]methanol
CID 54793850
[(3S)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]methanol
CID 95165485
(3S,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 46944572
3-(chloromethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine
CID 63388374
(2R)-1-[(4-methoxyphenyl)methyl]-2-[[[(2R)-1-[(4-methoxyphenyl)methyl]aziridin-2-yl]methyldisulfanyl]methyl]aziridine
CID 101363840

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[(4-methoxyphenyl)methyl]-4-methyl-1,2,5-thiadiazolidine?
The IUPAC name of (4S)-2-[(4-methoxyphenyl)methyl]-4-methyl-1,2,5-thiadiazolidine (CID 145440473) is (4S)-2-[(4-methoxyphenyl)methyl]-4-methyl-1,2,5-thiadiazolidine.
What is the SMILES notation for (4S)-2-[(4-methoxyphenyl)methyl]-4-methyl-1,2,5-thiadiazolidine?
The canonical SMILES for (4S)-2-[(4-methoxyphenyl)methyl]-4-methyl-1,2,5-thiadiazolidine is COc1ccc(CN2C[C@H](C)NS2)cc1.
What is the InChIKey of (4S)-2-[(4-methoxyphenyl)methyl]-4-methyl-1,2,5-thiadiazolidine?
The InChIKey is TZMKIJMEBBCZDM-VIFPVBQESA-N. The full InChI is InChI=1S/C11H16N2OS/c1-9-7-13(15-12-9)8-10-3-5-11(14-2)6-4-10/h3-6,9,12H,7-8H2,1-2H3/t9-/m0/s1.
What are the key properties of (4S)-2-[(4-methoxyphenyl)methyl]-4-methyl-1,2,5-thiadiazolidine?
(4S)-2-[(4-methoxyphenyl)methyl]-4-methyl-1,2,5-thiadiazolidine has a molecular weight of 224.33 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[(4-methoxyphenyl)methyl]-4-methyl-1,2,5-thiadiazolidine is sourced from PubChem (CID 145440473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).