[3-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,1-dioxothian-3-yl]methanamine

C13H26N2O2S2 — CID 107453906

IUPAC[3-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,1-dioxothian-3-yl]methanamine
SMILESCC1(C)CCN(C2(CN)CCCS(=O)(=O)C2)CCS1
InChIInChI=1S/C13H26N2O2S2/c1-12(2)5-6-15(7-8-18-12)13(10-14)4-3-9-19(16,17)11-13/h3-11,14H2,1-2H3
InChIKeyTZKFKSWFPKIULV-UHFFFAOYSA-N
MW306.50 g/mol
LogP1.11
Rot. Bonds2

About [3-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,1-dioxothian-3-yl]methanamine

[3-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,1-dioxothian-3-yl]methanamine (PubChem CID 107453906) has the molecular formula C13H26N2O2S2 and a molecular weight of 306.50 g/mol. Its IUPAC name is [3-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,1-dioxothian-3-yl]methanamine.

Molecular Properties

Compound Name[3-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,1-dioxothian-3-yl]methanamine
PubChem CID107453906
Molecular FormulaC13H26N2O2S2
Molecular Weight306.50 g/mol
Exact Mass306.14
IUPAC Name[3-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,1-dioxothian-3-yl]methanamine
SMILESCC1(C)CCN(C2(CN)CCCS(=O)(=O)C2)CCS1
InChIInChI=1S/C13H26N2O2S2/c1-12(2)5-6-15(7-8-18-12)13(10-14)4-3-9-19(16,17)11-13/h3-11,14H2,1-2H3
InChIKeyTZKFKSWFPKIULV-UHFFFAOYSA-N
XLogP1.11
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.50
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [3-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,1-dioxothian-3-yl]methanamine with MolForge

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Related Compounds

[3-(8-azaspiro[4.5]decan-8-yl)-1,1-dioxothian-3-yl]methanamine
CID 63923648
[1,1-dioxo-3-(1,4-thiazepan-4-yl)thian-3-yl]methanamine
CID 63922455
[3-(4-cyclopropylpiperazin-1-yl)-1,1-dioxothian-3-yl]methanamine
CID 63923838
[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-propan-2-ylpiperidin-4-yl]methanamine
CID 107454254
[3-[3-(methoxymethyl)pyrrolidin-1-yl]-1,1-dioxothian-3-yl]methanamine
CID 64571099
[1-(7,7-dimethyl-1,4-thiazepan-4-yl)-3,4-dimethylcyclohexyl]methanamine
CID 107453837
[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-ethyloxan-4-yl]methanamine
CID 107454297
[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-ethyl-2-methyloxan-4-yl]methanamine
CID 107453908
(1,1-dioxo-3-piperidin-1-ylthietan-3-yl)methanamine
CID 105473181
[3-(2-ethylpiperidin-1-yl)-1,1-dioxothian-3-yl]methanamine
CID 63921849
(1-thiomorpholin-4-ylcyclododecyl)methanamine
CID 29050308
[3-(3-tert-butylpyrrolidin-1-yl)-1,1-dioxothiolan-3-yl]methanamine
CID 113417076

Frequently Asked Questions

What is the IUPAC name of [3-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,1-dioxothian-3-yl]methanamine?
The IUPAC name of [3-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,1-dioxothian-3-yl]methanamine (CID 107453906) is [3-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,1-dioxothian-3-yl]methanamine.
What is the SMILES notation for [3-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,1-dioxothian-3-yl]methanamine?
The canonical SMILES for [3-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,1-dioxothian-3-yl]methanamine is CC1(C)CCN(C2(CN)CCCS(=O)(=O)C2)CCS1.
What is the InChIKey of [3-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,1-dioxothian-3-yl]methanamine?
The InChIKey is TZKFKSWFPKIULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2S2/c1-12(2)5-6-15(7-8-18-12)13(10-14)4-3-9-19(16,17)11-13/h3-11,14H2,1-2H3.
What are the key properties of [3-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,1-dioxothian-3-yl]methanamine?
[3-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,1-dioxothian-3-yl]methanamine has a molecular weight of 306.50 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,1-dioxothian-3-yl]methanamine is sourced from PubChem (CID 107453906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).