3-chloro-5-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]aniline

C12H17ClN2O2S — CID 102884244

IUPAC3-chloro-5-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]aniline
SMILESCC1CS(=O)(=O)CCN1Cc1cc(N)cc(Cl)c1
InChIInChI=1S/C12H17ClN2O2S/c1-9-8-18(16,17)3-2-15(9)7-10-4-11(13)6-12(14)5-10/h4-6,9H,2-3,7-8,14H2,1H3
InChIKeyFVHCSULJJGNWPN-UHFFFAOYSA-N
MW288.80 g/mol
LogP1.54
Rot. Bonds2

About 3-chloro-5-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]aniline

3-chloro-5-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]aniline (PubChem CID 102884244) has the molecular formula C12H17ClN2O2S and a molecular weight of 288.80 g/mol. Its IUPAC name is 3-chloro-5-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-5-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]aniline
PubChem CID102884244
Molecular FormulaC12H17ClN2O2S
Molecular Weight288.80 g/mol
Exact Mass288.07
IUPAC Name3-chloro-5-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]aniline
SMILESCC1CS(=O)(=O)CCN1Cc1cc(N)cc(Cl)c1
InChIInChI=1S/C12H17ClN2O2S/c1-9-8-18(16,17)3-2-15(9)7-10-4-11(13)6-12(14)5-10/h4-6,9H,2-3,7-8,14H2,1H3
InChIKeyFVHCSULJJGNWPN-UHFFFAOYSA-N
XLogP1.54
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-fluoro-5-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanamine
CID 102882858
2-iodo-4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]aniline
CID 112751047
[4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]hydrazine
CID 102886415
N'-hydroxy-4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]pyridine-2-carboximidamide
CID 136868244
3-fluoro-5-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzoic acid
CID 102887157
4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]pyridine-2-carbothioamide
CID 102883561
4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-3-methyl-1,4-thiazinane 1,1-dioxide
CID 102883139
4-[(3,6-dichloro-2-pyridinyl)methyl]-3-methyl-1,4-thiazinane 1,1-dioxide
CID 113461629
2-[4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]propanoic acid
CID 102884376
[5-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]hydrazine
CID 102886414
1-[(3,5-dichlorophenyl)methyl]-2-methylpyrrolidine
CID 23566973
4-(2-chloroethyl)-3-methyl-1,4-thiazinane 1,1-dioxide
CID 102885899

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]aniline?
The IUPAC name of 3-chloro-5-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]aniline (CID 102884244) is 3-chloro-5-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]aniline.
What is the SMILES notation for 3-chloro-5-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]aniline?
The canonical SMILES for 3-chloro-5-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]aniline is CC1CS(=O)(=O)CCN1Cc1cc(N)cc(Cl)c1.
What is the InChIKey of 3-chloro-5-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]aniline?
The InChIKey is FVHCSULJJGNWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2S/c1-9-8-18(16,17)3-2-15(9)7-10-4-11(13)6-12(14)5-10/h4-6,9H,2-3,7-8,14H2,1H3.
What are the key properties of 3-chloro-5-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]aniline?
3-chloro-5-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]aniline has a molecular weight of 288.80 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]aniline is sourced from PubChem (CID 102884244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).