N-[(3,4-dimethylcyclohexyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine

C16H31NO2S — CID 115337005

IUPACN-[(3,4-dimethylcyclohexyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine
SMILESCCCNC(C1CCC(C)C(C)C1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H31NO2S/c1-4-8-17-16(15-7-9-20(18,19)11-15)14-6-5-12(2)13(3)10-14/h12-17H,4-11H2,1-3H3
InChIKeyNZKORZCTBNGTDQ-UHFFFAOYSA-N
MW301.50 g/mol
LogP2.86
Rot. Bonds5

About N-[(3,4-dimethylcyclohexyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine

N-[(3,4-dimethylcyclohexyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine (PubChem CID 115337005) has the molecular formula C16H31NO2S and a molecular weight of 301.50 g/mol. Its IUPAC name is N-[(3,4-dimethylcyclohexyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3,4-dimethylcyclohexyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine
PubChem CID115337005
Molecular FormulaC16H31NO2S
Molecular Weight301.50 g/mol
Exact Mass301.21
IUPAC NameN-[(3,4-dimethylcyclohexyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine
SMILESCCCNC(C1CCC(C)C(C)C1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H31NO2S/c1-4-8-17-16(15-7-9-20(18,19)11-15)14-6-5-12(2)13(3)10-14/h12-17H,4-11H2,1-3H3
InChIKeyNZKORZCTBNGTDQ-UHFFFAOYSA-N
XLogP2.86
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.50
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethylcyclohexyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3,4-dimethylcyclohexyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine (CID 115337005) is N-[(3,4-dimethylcyclohexyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3,4-dimethylcyclohexyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3,4-dimethylcyclohexyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine is CCCNC(C1CCC(C)C(C)C1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3,4-dimethylcyclohexyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine?
The InChIKey is NZKORZCTBNGTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO2S/c1-4-8-17-16(15-7-9-20(18,19)11-15)14-6-5-12(2)13(3)10-14/h12-17H,4-11H2,1-3H3.
What are the key properties of N-[(3,4-dimethylcyclohexyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine?
N-[(3,4-dimethylcyclohexyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine has a molecular weight of 301.50 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethylcyclohexyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 115337005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).