N-[(3-methylcyclopentyl)methyl]-1,1-dioxothian-3-amine

C12H23NO2S — CID 107411501

IUPACN-[(3-methylcyclopentyl)methyl]-1,1-dioxothian-3-amine
SMILESCC1CCC(CNC2CCCS(=O)(=O)C2)C1
InChIInChI=1S/C12H23NO2S/c1-10-4-5-11(7-10)8-13-12-3-2-6-16(14,15)9-12/h10-13H,2-9H2,1H3
InChIKeyZXHLCNPWCIODCX-UHFFFAOYSA-N
MW245.39 g/mol
LogP1.59
Rot. Bonds3

About N-[(3-methylcyclopentyl)methyl]-1,1-dioxothian-3-amine

N-[(3-methylcyclopentyl)methyl]-1,1-dioxothian-3-amine (PubChem CID 107411501) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is N-[(3-methylcyclopentyl)methyl]-1,1-dioxothian-3-amine.

Molecular Properties

Compound NameN-[(3-methylcyclopentyl)methyl]-1,1-dioxothian-3-amine
PubChem CID107411501
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC NameN-[(3-methylcyclopentyl)methyl]-1,1-dioxothian-3-amine
SMILESCC1CCC(CNC2CCCS(=O)(=O)C2)C1
InChIInChI=1S/C12H23NO2S/c1-10-4-5-11(7-10)8-13-12-3-2-6-16(14,15)9-12/h10-13H,2-9H2,1H3
InChIKeyZXHLCNPWCIODCX-UHFFFAOYSA-N
XLogP1.59
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methylcyclopentyl)methyl]-1,1-dioxothian-3-amine?
The IUPAC name of N-[(3-methylcyclopentyl)methyl]-1,1-dioxothian-3-amine (CID 107411501) is N-[(3-methylcyclopentyl)methyl]-1,1-dioxothian-3-amine.
What is the SMILES notation for N-[(3-methylcyclopentyl)methyl]-1,1-dioxothian-3-amine?
The canonical SMILES for N-[(3-methylcyclopentyl)methyl]-1,1-dioxothian-3-amine is CC1CCC(CNC2CCCS(=O)(=O)C2)C1.
What is the InChIKey of N-[(3-methylcyclopentyl)methyl]-1,1-dioxothian-3-amine?
The InChIKey is ZXHLCNPWCIODCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-10-4-5-11(7-10)8-13-12-3-2-6-16(14,15)9-12/h10-13H,2-9H2,1H3.
What are the key properties of N-[(3-methylcyclopentyl)methyl]-1,1-dioxothian-3-amine?
N-[(3-methylcyclopentyl)methyl]-1,1-dioxothian-3-amine has a molecular weight of 245.39 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylcyclopentyl)methyl]-1,1-dioxothian-3-amine is sourced from PubChem (CID 107411501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).