3-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]-N-methyloxan-4-amine

C12H24N2O3S — CID 114083724

IUPAC3-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]-N-methyloxan-4-amine
SMILESCNC1CCOCC1CN1CCCS(=O)(=O)CC1
InChIInChI=1S/C12H24N2O3S/c1-13-12-3-6-17-10-11(12)9-14-4-2-7-18(15,16)8-5-14/h11-13H,2-10H2,1H3
InChIKeyRHYOYEQDVXIEMN-UHFFFAOYSA-N
MW276.40 g/mol
LogP-0.27
Rot. Bonds3

About 3-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]-N-methyloxan-4-amine

3-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]-N-methyloxan-4-amine (PubChem CID 114083724) has the molecular formula C12H24N2O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is 3-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]-N-methyloxan-4-amine.

Molecular Properties

Compound Name3-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]-N-methyloxan-4-amine
PubChem CID114083724
Molecular FormulaC12H24N2O3S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC Name3-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]-N-methyloxan-4-amine
SMILESCNC1CCOCC1CN1CCCS(=O)(=O)CC1
InChIInChI=1S/C12H24N2O3S/c1-13-12-3-6-17-10-11(12)9-14-4-2-7-18(15,16)8-5-14/h11-13H,2-10H2,1H3
InChIKeyRHYOYEQDVXIEMN-UHFFFAOYSA-N
XLogP-0.27
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-(oxan-3-ylmethyl)ethane-1,2-diamine
CID 55225873
3-N-methyl-3-N-(oxan-3-ylmethyl)-1,1-dioxothiolane-3,4-diamine
CID 55227971
N-methyl-N-[[3-(methylaminomethyl)oxan-3-yl]methyl]-1,1-dioxothiolan-3-amine
CID 55241275
N-(oxan-3-ylmethyl)-1,1-dioxothiolan-3-amine
CID 61019458
N-(oxan-3-ylmethyl)-1,1-dioxothian-4-amine
CID 61019683
2-ethylsulfonyl-N-(oxan-3-ylmethyl)ethanamine
CID 61020264
2-methylsulfonyl-N-(oxan-3-ylmethyl)ethanamine
CID 61020957
3-(2-Ethylsulfonylethoxymethyl)piperidine
CID 62339728
3-methylsulfonyl-N-(oxan-3-ylmethyl)propan-1-amine
CID 63190984
3-(3-Methylsulfonylpropoxymethyl)piperidine
CID 63191244
N-methyl-N-(oxan-3-ylmethyl)-2-(propan-2-ylamino)ethanesulfonamide
CID 63705716
N-methyl-N-(oxan-3-ylmethyl)-3-(propan-2-ylamino)propane-1-sulfonamide
CID 63706053

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]-N-methyloxan-4-amine?
The IUPAC name of 3-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]-N-methyloxan-4-amine (CID 114083724) is 3-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]-N-methyloxan-4-amine.
What is the SMILES notation for 3-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]-N-methyloxan-4-amine?
The canonical SMILES for 3-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]-N-methyloxan-4-amine is CNC1CCOCC1CN1CCCS(=O)(=O)CC1.
What is the InChIKey of 3-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]-N-methyloxan-4-amine?
The InChIKey is RHYOYEQDVXIEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3S/c1-13-12-3-6-17-10-11(12)9-14-4-2-7-18(15,16)8-5-14/h11-13H,2-10H2,1H3.
What are the key properties of 3-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]-N-methyloxan-4-amine?
3-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]-N-methyloxan-4-amine has a molecular weight of 276.40 g/mol, XLogP of -0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]-N-methyloxan-4-amine is sourced from PubChem (CID 114083724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).