4-(3-methylheptan-3-yl)-1,4-thiazinane 1,1-dioxide

C12H25NO2S — CID 139320074

IUPAC4-(3-methylheptan-3-yl)-1,4-thiazinane 1,1-dioxide
SMILESCCCCC(C)(CC)N1CCS(=O)(=O)CC1
InChIInChI=1S/C12H25NO2S/c1-4-6-7-12(3,5-2)13-8-10-16(14,15)11-9-13/h4-11H2,1-3H3
InChIKeyJXWDQBODZHFGRU-UHFFFAOYSA-N
MW247.40 g/mol
LogP2.08
Rot. Bonds5

About 4-(3-methylheptan-3-yl)-1,4-thiazinane 1,1-dioxide

4-(3-methylheptan-3-yl)-1,4-thiazinane 1,1-dioxide (PubChem CID 139320074) has the molecular formula C12H25NO2S and a molecular weight of 247.40 g/mol. Its IUPAC name is 4-(3-methylheptan-3-yl)-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-(3-methylheptan-3-yl)-1,4-thiazinane 1,1-dioxide
PubChem CID139320074
Molecular FormulaC12H25NO2S
Molecular Weight247.40 g/mol
Exact Mass247.16
IUPAC Name4-(3-methylheptan-3-yl)-1,4-thiazinane 1,1-dioxide
SMILESCCCCC(C)(CC)N1CCS(=O)(=O)CC1
InChIInChI=1S/C12H25NO2S/c1-4-6-7-12(3,5-2)13-8-10-16(14,15)11-9-13/h4-11H2,1-3H3
InChIKeyJXWDQBODZHFGRU-UHFFFAOYSA-N
XLogP2.08
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.40
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-methylnonan-3-yl)-1,4-thiazinane 1,1-dioxide
CID 138503013
2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylbutan-1-ol
CID 104549673
1-(3-methylheptan-3-yl)piperidine
CID 154999026
4-(5-methyldodecan-5-ylsulfonyl)-1,4-thiazinane 1,1-dioxide
CID 126694881
1-methyl-4-(6-methylundecan-6-yl)piperazine
CID 170232998
4-tert-butyl-1,4-thiazinane 1,1-dioxide;ethane
CID 159692556
(3R)-N-methyl-1-(3-methylheptan-3-yl)pyrrolidin-3-amine
CID 139373164
1-methyl-4-(3-methyloctan-3-yl)piperazin-2-one
CID 130272243
4-butyl-1,4-thiazinane 1,1-dioxide;ethane
CID 143865715
1-(7-methyltridecan-7-yl)pyrrolidine
CID 131990775
N,N-diethyl-1-(3-methyloctan-3-yl)pyrrolidin-3-amine
CID 137379854
4-(5-methyldodecan-5-yl)morpholine
CID 138551223

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylheptan-3-yl)-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-(3-methylheptan-3-yl)-1,4-thiazinane 1,1-dioxide (CID 139320074) is 4-(3-methylheptan-3-yl)-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-(3-methylheptan-3-yl)-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-(3-methylheptan-3-yl)-1,4-thiazinane 1,1-dioxide is CCCCC(C)(CC)N1CCS(=O)(=O)CC1.
What is the InChIKey of 4-(3-methylheptan-3-yl)-1,4-thiazinane 1,1-dioxide?
The InChIKey is JXWDQBODZHFGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2S/c1-4-6-7-12(3,5-2)13-8-10-16(14,15)11-9-13/h4-11H2,1-3H3.
What are the key properties of 4-(3-methylheptan-3-yl)-1,4-thiazinane 1,1-dioxide?
4-(3-methylheptan-3-yl)-1,4-thiazinane 1,1-dioxide has a molecular weight of 247.40 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylheptan-3-yl)-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 139320074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).