3-methyl-4-prop-2-ynyl-1,4-thiazinane 1,1-dioxide

C8H13NO2S — CID 103684411

IUPAC3-methyl-4-prop-2-ynyl-1,4-thiazinane 1,1-dioxide
SMILESC#CCN1CCS(=O)(=O)CC1C
InChIInChI=1S/C8H13NO2S/c1-3-4-9-5-6-12(10,11)7-8(9)2/h1,8H,4-7H2,2H3
InChIKeyVAGNEMLNRVRRIP-UHFFFAOYSA-N
MW187.26 g/mol
LogP-0.26
Rot. Bonds1

About 3-methyl-4-prop-2-ynyl-1,4-thiazinane 1,1-dioxide

3-methyl-4-prop-2-ynyl-1,4-thiazinane 1,1-dioxide (PubChem CID 103684411) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is 3-methyl-4-prop-2-ynyl-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name3-methyl-4-prop-2-ynyl-1,4-thiazinane 1,1-dioxide
PubChem CID103684411
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC Name3-methyl-4-prop-2-ynyl-1,4-thiazinane 1,1-dioxide
SMILESC#CCN1CCS(=O)(=O)CC1C
InChIInChI=1S/C8H13NO2S/c1-3-4-9-5-6-12(10,11)7-8(9)2/h1,8H,4-7H2,2H3
InChIKeyVAGNEMLNRVRRIP-UHFFFAOYSA-N
XLogP-0.26
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 5-0.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-chloroethyl)-3-methyl-1,4-thiazinane 1,1-dioxide
CID 102885899
2-(1,1-dioxo-4-prop-2-ynyl-1,4-thiazinan-3-yl)acetic acid
CID 80519378
3-methyl-4-prop-2-ynyl-1,4-thiazinane 1,1-dioxide;3-methyl-1,4-thiazinane 1,1-dioxide;trimethyl-[3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]silane;3-trimethylsilylprop-2-ynal
CID 160764066
1-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]cyclopropan-1-amine
CID 102884145
2-methyl-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-ol
CID 103878593
7-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)heptan-1-amine
CID 102884168
5-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)pentan-1-amine
CID 102882862
(3R)-4-[(3S)-3-fluorobutyl]-3-methyl-1,4-thiazinane 1,1-dioxide
CID 129348667
3-methyl-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)butan-2-amine
CID 102884252
(2R)-2-methyl-1-prop-2-ynylpyrrolidine
CID 142046543
1-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]cyclohexan-1-amine
CID 102884121
4-[2-(azetidin-3-yl)ethyl]-3-methyl-1,4-thiazinane 1,1-dioxide
CID 102884162

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-prop-2-ynyl-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 3-methyl-4-prop-2-ynyl-1,4-thiazinane 1,1-dioxide (CID 103684411) is 3-methyl-4-prop-2-ynyl-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 3-methyl-4-prop-2-ynyl-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 3-methyl-4-prop-2-ynyl-1,4-thiazinane 1,1-dioxide is C#CCN1CCS(=O)(=O)CC1C.
What is the InChIKey of 3-methyl-4-prop-2-ynyl-1,4-thiazinane 1,1-dioxide?
The InChIKey is VAGNEMLNRVRRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S/c1-3-4-9-5-6-12(10,11)7-8(9)2/h1,8H,4-7H2,2H3.
What are the key properties of 3-methyl-4-prop-2-ynyl-1,4-thiazinane 1,1-dioxide?
3-methyl-4-prop-2-ynyl-1,4-thiazinane 1,1-dioxide has a molecular weight of 187.26 g/mol, XLogP of -0.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-prop-2-ynyl-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 103684411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).