1-(cyclohexen-1-yl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine

C13H23NO2S — CID 104518814

IUPAC1-(cyclohexen-1-yl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine
SMILESCNC(C1=CCCCC1)C1CCCCS1(=O)=O
InChIInChI=1S/C13H23NO2S/c1-14-13(11-7-3-2-4-8-11)12-9-5-6-10-17(12,15)16/h7,12-14H,2-6,8-10H2,1H3
InChIKeyXJCXDIJRYXVEPR-UHFFFAOYSA-N
MW257.40 g/mol
LogP2.04
Rot. Bonds3

About 1-(cyclohexen-1-yl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine

1-(cyclohexen-1-yl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine (PubChem CID 104518814) has the molecular formula C13H23NO2S and a molecular weight of 257.40 g/mol. Its IUPAC name is 1-(cyclohexen-1-yl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(cyclohexen-1-yl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine
PubChem CID104518814
Molecular FormulaC13H23NO2S
Molecular Weight257.40 g/mol
Exact Mass257.14
IUPAC Name1-(cyclohexen-1-yl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine
SMILESCNC(C1=CCCCC1)C1CCCCS1(=O)=O
InChIInChI=1S/C13H23NO2S/c1-14-13(11-7-3-2-4-8-11)12-9-5-6-10-17(12,15)16/h7,12-14H,2-6,8-10H2,1H3
InChIKeyXJCXDIJRYXVEPR-UHFFFAOYSA-N
XLogP2.04
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-Thiabicyclo[3.3.1]non-2-en-6-amine, 9,9-dioxo-N-methyl-
CID 546439
9-Thiabicyclo[3.3.1]non-6-en-2-amine, N-methyl-, 9-oxide, (endo,syn)-
CID 546568
4-Methylsulfonyl-3-(methylsulfonylmethyl)cyclohex-2-en-1-amine
CID 163688946
3-(Aminomethyl)-5-(methylamino)cyclohex-3-ene-1-sulfonic acid
CID 164130830
4-methyl-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine
CID 177317651
(1R,2R,5R)-N-methyl-9-oxo-9lambda4-thiabicyclo[3.3.1]non-6-en-2-amine
CID 12319846
(2S)-N-[(1,1-dioxothian-4-yl)methyl]-6-methylhept-5-en-2-amine
CID 39782154
(2R)-N-[(1,1-dioxothian-4-yl)methyl]-6-methylhept-5-en-2-amine
CID 39782156
N-[2-(cyclohexen-1-yl)ethyl]-1,1-dioxothian-4-amine
CID 43511573
(1,5-dimethyl-4-hexen-1-yl)[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)methyl]amine
CID 45930852
N-[2-(cyclohexen-1-yl)ethyl]-1,1-dioxothiolan-3-amine
CID 60708455
2-(cyclohexen-1-yl)-N-(2-methylsulfonylethyl)ethanamine
CID 60718888

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexen-1-yl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine?
The IUPAC name of 1-(cyclohexen-1-yl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine (CID 104518814) is 1-(cyclohexen-1-yl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(cyclohexen-1-yl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine?
The canonical SMILES for 1-(cyclohexen-1-yl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine is CNC(C1=CCCCC1)C1CCCCS1(=O)=O.
What is the InChIKey of 1-(cyclohexen-1-yl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine?
The InChIKey is XJCXDIJRYXVEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2S/c1-14-13(11-7-3-2-4-8-11)12-9-5-6-10-17(12,15)16/h7,12-14H,2-6,8-10H2,1H3.
What are the key properties of 1-(cyclohexen-1-yl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine?
1-(cyclohexen-1-yl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine has a molecular weight of 257.40 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexen-1-yl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine is sourced from PubChem (CID 104518814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).