N-[2-(cyclohexen-1-yl)ethyl]-1,1-dioxothian-4-amine

C13H23NO2S — CID 43511573

IUPACN-[2-(cyclohexen-1-yl)ethyl]-1,1-dioxothian-4-amine
SMILESO=S1(=O)CCC(NCCC2=CCCCC2)CC1
InChIInChI=1S/C13H23NO2S/c15-17(16)10-7-13(8-11-17)14-9-6-12-4-2-1-3-5-12/h4,13-14H,1-3,5-11H2
InChIKeyFQNDRHRGSDPZOO-UHFFFAOYSA-N
MW257.40 g/mol
LogP2.04
Rot. Bonds4

About N-[2-(cyclohexen-1-yl)ethyl]-1,1-dioxothian-4-amine

N-[2-(cyclohexen-1-yl)ethyl]-1,1-dioxothian-4-amine (PubChem CID 43511573) has the molecular formula C13H23NO2S and a molecular weight of 257.40 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-1,1-dioxothian-4-amine
PubChem CID43511573
Molecular FormulaC13H23NO2S
Molecular Weight257.40 g/mol
Exact Mass257.14
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-1,1-dioxothian-4-amine
SMILESO=S1(=O)CCC(NCCC2=CCCCC2)CC1
InChIInChI=1S/C13H23NO2S/c15-17(16)10-7-13(8-11-17)14-9-6-12-4-2-1-3-5-12/h4,13-14H,1-3,5-11H2
InChIKeyFQNDRHRGSDPZOO-UHFFFAOYSA-N
XLogP2.04
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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
N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-4-methylsulfonylbutan-2-amine
CID 121516694
9-Thiabicyclo[3.3.1]non-6-en-2-amine, N-methyl-, 9-oxide, (endo,syn)-
CID 546568
(1S)-4-tert-butyl-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine
CID 164769201
4-tert-butyl-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine
CID 164769214
(1R)-4-tert-butyl-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine
CID 164769310
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-(Cyclohex-1-en-1-yl)ethyl]thian-4-amine
CID 43394905
N-(cyclohex-3-en-1-ylmethyl)-1,1-dioxothian-4-amine
CID 43614826

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1,1-dioxothian-4-amine?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1,1-dioxothian-4-amine (CID 43511573) is N-[2-(cyclohexen-1-yl)ethyl]-1,1-dioxothian-4-amine.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-1,1-dioxothian-4-amine?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-1,1-dioxothian-4-amine is O=S1(=O)CCC(NCCC2=CCCCC2)CC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-1,1-dioxothian-4-amine?
The InChIKey is FQNDRHRGSDPZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2S/c15-17(16)10-7-13(8-11-17)14-9-6-12-4-2-1-3-5-12/h4,13-14H,1-3,5-11H2.
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-1,1-dioxothian-4-amine?
N-[2-(cyclohexen-1-yl)ethyl]-1,1-dioxothian-4-amine has a molecular weight of 257.40 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-1,1-dioxothian-4-amine is sourced from PubChem (CID 43511573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).