N-[cyclohexen-1-yl-(1,1-dioxothian-2-yl)methyl]propan-1-amine

C15H27NO2S — CID 104518817

IUPACN-[cyclohexen-1-yl-(1,1-dioxothian-2-yl)methyl]propan-1-amine
SMILESCCCNC(C1=CCCCC1)C1CCCCS1(=O)=O
InChIInChI=1S/C15H27NO2S/c1-2-11-16-15(13-8-4-3-5-9-13)14-10-6-7-12-19(14,17)18/h8,14-16H,2-7,9-12H2,1H3
InChIKeyFRISCIWTYCPWQF-UHFFFAOYSA-N
MW285.45 g/mol
LogP2.82
Rot. Bonds5

About N-[cyclohexen-1-yl-(1,1-dioxothian-2-yl)methyl]propan-1-amine

N-[cyclohexen-1-yl-(1,1-dioxothian-2-yl)methyl]propan-1-amine (PubChem CID 104518817) has the molecular formula C15H27NO2S and a molecular weight of 285.45 g/mol. Its IUPAC name is N-[cyclohexen-1-yl-(1,1-dioxothian-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[cyclohexen-1-yl-(1,1-dioxothian-2-yl)methyl]propan-1-amine
PubChem CID104518817
Molecular FormulaC15H27NO2S
Molecular Weight285.45 g/mol
Exact Mass285.18
IUPAC NameN-[cyclohexen-1-yl-(1,1-dioxothian-2-yl)methyl]propan-1-amine
SMILESCCCNC(C1=CCCCC1)C1CCCCS1(=O)=O
InChIInChI=1S/C15H27NO2S/c1-2-11-16-15(13-8-4-3-5-9-13)14-10-6-7-12-19(14,17)18/h8,14-16H,2-7,9-12H2,1H3
InChIKeyFRISCIWTYCPWQF-UHFFFAOYSA-N
XLogP2.82
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.45
LogP ≤ 52.82
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
N-ethyl-2-ethylidene-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-1-ium-4-amine
CID 90734453
(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

Frequently Asked Questions

What is the IUPAC name of N-[cyclohexen-1-yl-(1,1-dioxothian-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[cyclohexen-1-yl-(1,1-dioxothian-2-yl)methyl]propan-1-amine (CID 104518817) is N-[cyclohexen-1-yl-(1,1-dioxothian-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[cyclohexen-1-yl-(1,1-dioxothian-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[cyclohexen-1-yl-(1,1-dioxothian-2-yl)methyl]propan-1-amine is CCCNC(C1=CCCCC1)C1CCCCS1(=O)=O.
What is the InChIKey of N-[cyclohexen-1-yl-(1,1-dioxothian-2-yl)methyl]propan-1-amine?
The InChIKey is FRISCIWTYCPWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2S/c1-2-11-16-15(13-8-4-3-5-9-13)14-10-6-7-12-19(14,17)18/h8,14-16H,2-7,9-12H2,1H3.
What are the key properties of N-[cyclohexen-1-yl-(1,1-dioxothian-2-yl)methyl]propan-1-amine?
N-[cyclohexen-1-yl-(1,1-dioxothian-2-yl)methyl]propan-1-amine has a molecular weight of 285.45 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclohexen-1-yl-(1,1-dioxothian-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 104518817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).