N-[cyclohexen-1-yl-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine

C14H25NO2S — CID 64903914

IUPACN-[cyclohexen-1-yl-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine
SMILESCCCNC(C1=CCCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H25NO2S/c1-2-9-15-14(12-6-4-3-5-7-12)13-8-10-18(16,17)11-13/h6,13-15H,2-5,7-11H2,1H3
InChIKeyLTJCDWXZJZLRQH-UHFFFAOYSA-N
MW271.43 g/mol
LogP2.29
Rot. Bonds5

About N-[cyclohexen-1-yl-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine

N-[cyclohexen-1-yl-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine (PubChem CID 64903914) has the molecular formula C14H25NO2S and a molecular weight of 271.43 g/mol. Its IUPAC name is N-[cyclohexen-1-yl-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[cyclohexen-1-yl-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine
PubChem CID64903914
Molecular FormulaC14H25NO2S
Molecular Weight271.43 g/mol
Exact Mass271.16
IUPAC NameN-[cyclohexen-1-yl-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine
SMILESCCCNC(C1=CCCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H25NO2S/c1-2-9-15-14(12-6-4-3-5-7-12)13-8-10-18(16,17)11-13/h6,13-15H,2-5,7-11H2,1H3
InChIKeyLTJCDWXZJZLRQH-UHFFFAOYSA-N
XLogP2.29
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 52.29
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

CID 121516694
CID 121516694
CID 164769201
CID 164769201
CID 164769214
CID 164769214
CID 164769310
CID 164769310
CID 166020141
CID 166020141
CID 167126841
CID 167126841
CID 39782154
CID 39782154
CID 39782156
CID 39782156
CID 43181943
CID 43181943
CID 43614826
CID 43614826
CID 43679687
CID 43679687
CID 43757090
CID 43757090

Frequently Asked Questions

What is the IUPAC name of N-[cyclohexen-1-yl-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[cyclohexen-1-yl-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine (CID 64903914) is N-[cyclohexen-1-yl-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[cyclohexen-1-yl-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[cyclohexen-1-yl-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine is CCCNC(C1=CCCCC1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[cyclohexen-1-yl-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine?
The InChIKey is LTJCDWXZJZLRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2S/c1-2-9-15-14(12-6-4-3-5-7-12)13-8-10-18(16,17)11-13/h6,13-15H,2-5,7-11H2,1H3.
What are the key properties of N-[cyclohexen-1-yl-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine?
N-[cyclohexen-1-yl-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine has a molecular weight of 271.43 g/mol, XLogP of 2.29, 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-dioxothiolan-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 64903914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).