4-[[3-(methylsulfanylmethyl)phenyl]methyl]-1,4-thiazinane 1-oxide

C13H19NOS2 — CID 164591523

IUPAC4-[[3-(methylsulfanylmethyl)phenyl]methyl]-1,4-thiazinane 1-oxide
SMILESCSCc1cccc(CN2CCS(=O)CC2)c1
InChIInChI=1S/C13H19NOS2/c1-16-11-13-4-2-3-12(9-13)10-14-5-7-17(15)8-6-14/h2-4,9H,5-8,10-11H2,1H3
InChIKeyOTDFVLCAEYGDQO-UHFFFAOYSA-N
MW269.44 g/mol
LogP2.11
Rot. Bonds4

About 4-[[3-(methylsulfanylmethyl)phenyl]methyl]-1,4-thiazinane 1-oxide

4-[[3-(methylsulfanylmethyl)phenyl]methyl]-1,4-thiazinane 1-oxide (PubChem CID 164591523) has the molecular formula C13H19NOS2 and a molecular weight of 269.44 g/mol. Its IUPAC name is 4-[[3-(methylsulfanylmethyl)phenyl]methyl]-1,4-thiazinane 1-oxide.

Molecular Properties

Compound Name4-[[3-(methylsulfanylmethyl)phenyl]methyl]-1,4-thiazinane 1-oxide
PubChem CID164591523
Molecular FormulaC13H19NOS2
Molecular Weight269.44 g/mol
Exact Mass269.09
IUPAC Name4-[[3-(methylsulfanylmethyl)phenyl]methyl]-1,4-thiazinane 1-oxide
SMILESCSCc1cccc(CN2CCS(=O)CC2)c1
InChIInChI=1S/C13H19NOS2/c1-16-11-13-4-2-3-12(9-13)10-14-5-7-17(15)8-6-14/h2-4,9H,5-8,10-11H2,1H3
InChIKeyOTDFVLCAEYGDQO-UHFFFAOYSA-N
XLogP2.11
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.44
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methoxy-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenol
CID 82982082
[3-(methylsulfanylmethyl)phenyl]methanamine
CID 59652232
N-ethyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]pyridin-2-amine
CID 62471583
2-methoxy-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzoic acid
CID 106793536
[3-(methylsulfanylmethyl)phenyl]-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 9398005
1-[(3-ethylphenyl)methyl]-4-propan-2-ylsulfonylpiperazine
CID 123477126
1-[(3-ethylphenyl)methyl]-4-methylsulfonylpiperazine
CID 118549589
3-[3-(pyrrolidin-1-ylmethyl)phenyl]propan-1-amine
CID 117311503
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 17401616
2-methoxy-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarboximidamide
CID 106790715
[4-(methylsulfanylmethyl)phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 86915311
[3-(piperidin-1-ylmethyl)phenyl]methanethiol
CID 57304905

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(methylsulfanylmethyl)phenyl]methyl]-1,4-thiazinane 1-oxide?
The IUPAC name of 4-[[3-(methylsulfanylmethyl)phenyl]methyl]-1,4-thiazinane 1-oxide (CID 164591523) is 4-[[3-(methylsulfanylmethyl)phenyl]methyl]-1,4-thiazinane 1-oxide.
What is the SMILES notation for 4-[[3-(methylsulfanylmethyl)phenyl]methyl]-1,4-thiazinane 1-oxide?
The canonical SMILES for 4-[[3-(methylsulfanylmethyl)phenyl]methyl]-1,4-thiazinane 1-oxide is CSCc1cccc(CN2CCS(=O)CC2)c1.
What is the InChIKey of 4-[[3-(methylsulfanylmethyl)phenyl]methyl]-1,4-thiazinane 1-oxide?
The InChIKey is OTDFVLCAEYGDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS2/c1-16-11-13-4-2-3-12(9-13)10-14-5-7-17(15)8-6-14/h2-4,9H,5-8,10-11H2,1H3.
What are the key properties of 4-[[3-(methylsulfanylmethyl)phenyl]methyl]-1,4-thiazinane 1-oxide?
4-[[3-(methylsulfanylmethyl)phenyl]methyl]-1,4-thiazinane 1-oxide has a molecular weight of 269.44 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(methylsulfanylmethyl)phenyl]methyl]-1,4-thiazinane 1-oxide is sourced from PubChem (CID 164591523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).