N-[(1,1-dioxothiolan-3-yl)methyl]-5-methylheptan-3-amine

C13H27NO2S — CID 54915366

IUPACN-[(1,1-dioxothiolan-3-yl)methyl]-5-methylheptan-3-amine
SMILESCCC(C)CC(CC)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C13H27NO2S/c1-4-11(3)8-13(5-2)14-9-12-6-7-17(15,16)10-12/h11-14H,4-10H2,1-3H3
InChIKeySMFDFOSCDGHQLK-UHFFFAOYSA-N
MW261.43 g/mol
LogP2.23
Rot. Bonds7

About N-[(1,1-dioxothiolan-3-yl)methyl]-5-methylheptan-3-amine

N-[(1,1-dioxothiolan-3-yl)methyl]-5-methylheptan-3-amine (PubChem CID 54915366) has the molecular formula C13H27NO2S and a molecular weight of 261.43 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)methyl]-5-methylheptan-3-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)methyl]-5-methylheptan-3-amine
PubChem CID54915366
Molecular FormulaC13H27NO2S
Molecular Weight261.43 g/mol
Exact Mass261.18
IUPAC NameN-[(1,1-dioxothiolan-3-yl)methyl]-5-methylheptan-3-amine
SMILESCCC(C)CC(CC)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C13H27NO2S/c1-4-11(3)8-13(5-2)14-9-12-6-7-17(15,16)10-12/h11-14H,4-10H2,1-3H3
InChIKeySMFDFOSCDGHQLK-UHFFFAOYSA-N
XLogP2.23
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.43
LogP ≤ 52.23
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]-5-methylheptan-3-amine?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-5-methylheptan-3-amine (CID 54915366) is N-[(1,1-dioxothiolan-3-yl)methyl]-5-methylheptan-3-amine.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)methyl]-5-methylheptan-3-amine?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)methyl]-5-methylheptan-3-amine is CCC(C)CC(CC)NCC1CCS(=O)(=O)C1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)methyl]-5-methylheptan-3-amine?
The InChIKey is SMFDFOSCDGHQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2S/c1-4-11(3)8-13(5-2)14-9-12-6-7-17(15,16)10-12/h11-14H,4-10H2,1-3H3.
What are the key properties of N-[(1,1-dioxothiolan-3-yl)methyl]-5-methylheptan-3-amine?
N-[(1,1-dioxothiolan-3-yl)methyl]-5-methylheptan-3-amine has a molecular weight of 261.43 g/mol, XLogP of 2.23, 7 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]-5-methylheptan-3-amine is sourced from PubChem (CID 54915366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).