N-(2-methylidenebutyl)-1,1-dioxothian-4-amine

C10H19NO2S — CID 66044497

IUPACN-(2-methylidenebutyl)-1,1-dioxothian-4-amine
SMILESC=C(CC)CNC1CCS(=O)(=O)CC1
InChIInChI=1S/C10H19NO2S/c1-3-9(2)8-11-10-4-6-14(12,13)7-5-10/h10-11H,2-8H2,1H3
InChIKeyNOUSMQDPVJCYPE-UHFFFAOYSA-N
MW217.33 g/mol
LogP1.12
Rot. Bonds4

About N-(2-methylidenebutyl)-1,1-dioxothian-4-amine

N-(2-methylidenebutyl)-1,1-dioxothian-4-amine (PubChem CID 66044497) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is N-(2-methylidenebutyl)-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-(2-methylidenebutyl)-1,1-dioxothian-4-amine
PubChem CID66044497
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC NameN-(2-methylidenebutyl)-1,1-dioxothian-4-amine
SMILESC=C(CC)CNC1CCS(=O)(=O)CC1
InChIInChI=1S/C10H19NO2S/c1-3-9(2)8-11-10-4-6-14(12,13)7-5-10/h10-11H,2-8H2,1H3
InChIKeyNOUSMQDPVJCYPE-UHFFFAOYSA-N
XLogP1.12
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylidenebutyl)-1,1-dioxothian-4-amine?
The IUPAC name of N-(2-methylidenebutyl)-1,1-dioxothian-4-amine (CID 66044497) is N-(2-methylidenebutyl)-1,1-dioxothian-4-amine.
What is the SMILES notation for N-(2-methylidenebutyl)-1,1-dioxothian-4-amine?
The canonical SMILES for N-(2-methylidenebutyl)-1,1-dioxothian-4-amine is C=C(CC)CNC1CCS(=O)(=O)CC1.
What is the InChIKey of N-(2-methylidenebutyl)-1,1-dioxothian-4-amine?
The InChIKey is NOUSMQDPVJCYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-3-9(2)8-11-10-4-6-14(12,13)7-5-10/h10-11H,2-8H2,1H3.
What are the key properties of N-(2-methylidenebutyl)-1,1-dioxothian-4-amine?
N-(2-methylidenebutyl)-1,1-dioxothian-4-amine has a molecular weight of 217.33 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylidenebutyl)-1,1-dioxothian-4-amine is sourced from PubChem (CID 66044497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).