N-[(1,1-dioxothiolan-3-yl)methyl]-4-(2-methylbutan-2-yl)cyclohexan-1-amine

C16H31NO2S — CID 60733296

IUPACN-[(1,1-dioxothiolan-3-yl)methyl]-4-(2-methylbutan-2-yl)cyclohexan-1-amine
SMILESCCC(C)(C)C1CCC(NCC2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C16H31NO2S/c1-4-16(2,3)14-5-7-15(8-6-14)17-11-13-9-10-20(18,19)12-13/h13-15,17H,4-12H2,1-3H3
InChIKeyPAWJESPGCBWQIQ-UHFFFAOYSA-N
MW301.50 g/mol
LogP3.01
Rot. Bonds5

About N-[(1,1-dioxothiolan-3-yl)methyl]-4-(2-methylbutan-2-yl)cyclohexan-1-amine

N-[(1,1-dioxothiolan-3-yl)methyl]-4-(2-methylbutan-2-yl)cyclohexan-1-amine (PubChem CID 60733296) has the molecular formula C16H31NO2S and a molecular weight of 301.50 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)methyl]-4-(2-methylbutan-2-yl)cyclohexan-1-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)methyl]-4-(2-methylbutan-2-yl)cyclohexan-1-amine
PubChem CID60733296
Molecular FormulaC16H31NO2S
Molecular Weight301.50 g/mol
Exact Mass301.21
IUPAC NameN-[(1,1-dioxothiolan-3-yl)methyl]-4-(2-methylbutan-2-yl)cyclohexan-1-amine
SMILESCCC(C)(C)C1CCC(NCC2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C16H31NO2S/c1-4-16(2,3)14-5-7-15(8-6-14)17-11-13-9-10-20(18,19)12-13/h13-15,17H,4-12H2,1-3H3
InChIKeyPAWJESPGCBWQIQ-UHFFFAOYSA-N
XLogP3.01
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 ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-4-(2-methylbutan-2-yl)cyclohexan-1-amine?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-4-(2-methylbutan-2-yl)cyclohexan-1-amine (CID 60733296) is N-[(1,1-dioxothiolan-3-yl)methyl]-4-(2-methylbutan-2-yl)cyclohexan-1-amine.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)methyl]-4-(2-methylbutan-2-yl)cyclohexan-1-amine?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)methyl]-4-(2-methylbutan-2-yl)cyclohexan-1-amine is CCC(C)(C)C1CCC(NCC2CCS(=O)(=O)C2)CC1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)methyl]-4-(2-methylbutan-2-yl)cyclohexan-1-amine?
The InChIKey is PAWJESPGCBWQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO2S/c1-4-16(2,3)14-5-7-15(8-6-14)17-11-13-9-10-20(18,19)12-13/h13-15,17H,4-12H2,1-3H3.
What are the key properties of N-[(1,1-dioxothiolan-3-yl)methyl]-4-(2-methylbutan-2-yl)cyclohexan-1-amine?
N-[(1,1-dioxothiolan-3-yl)methyl]-4-(2-methylbutan-2-yl)cyclohexan-1-amine has a molecular weight of 301.50 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-3-yl)methyl]-4-(2-methylbutan-2-yl)cyclohexan-1-amine is sourced from PubChem (CID 60733296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).