N-[2-(4-chlorophenyl)butyl]-1,1-dioxothian-3-amine

C15H22ClNO2S — CID 86782215

IUPACN-[2-(4-chlorophenyl)butyl]-1,1-dioxothian-3-amine
SMILESCCC(CNC1CCCS(=O)(=O)C1)c1ccc(Cl)cc1
InChIInChI=1S/C15H22ClNO2S/c1-2-12(13-5-7-14(16)8-6-13)10-17-15-4-3-9-20(18,19)11-15/h5-8,12,15,17H,2-4,9-11H2,1H3
InChIKeyIXVSKCSMQYRPDP-UHFFFAOYSA-N
MW315.87 g/mol
LogP3.00
Rot. Bonds5

About N-[2-(4-chlorophenyl)butyl]-1,1-dioxothian-3-amine

N-[2-(4-chlorophenyl)butyl]-1,1-dioxothian-3-amine (PubChem CID 86782215) has the molecular formula C15H22ClNO2S and a molecular weight of 315.87 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)butyl]-1,1-dioxothian-3-amine.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)butyl]-1,1-dioxothian-3-amine
PubChem CID86782215
Molecular FormulaC15H22ClNO2S
Molecular Weight315.87 g/mol
Exact Mass315.11
IUPAC NameN-[2-(4-chlorophenyl)butyl]-1,1-dioxothian-3-amine
SMILESCCC(CNC1CCCS(=O)(=O)C1)c1ccc(Cl)cc1
InChIInChI=1S/C15H22ClNO2S/c1-2-12(13-5-7-14(16)8-6-13)10-17-15-4-3-9-20(18,19)11-15/h5-8,12,15,17H,2-4,9-11H2,1H3
InChIKeyIXVSKCSMQYRPDP-UHFFFAOYSA-N
XLogP3.00
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.87
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)butyl]-1,1-dioxothian-3-amine?
The IUPAC name of N-[2-(4-chlorophenyl)butyl]-1,1-dioxothian-3-amine (CID 86782215) is N-[2-(4-chlorophenyl)butyl]-1,1-dioxothian-3-amine.
What is the SMILES notation for N-[2-(4-chlorophenyl)butyl]-1,1-dioxothian-3-amine?
The canonical SMILES for N-[2-(4-chlorophenyl)butyl]-1,1-dioxothian-3-amine is CCC(CNC1CCCS(=O)(=O)C1)c1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)butyl]-1,1-dioxothian-3-amine?
The InChIKey is IXVSKCSMQYRPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO2S/c1-2-12(13-5-7-14(16)8-6-13)10-17-15-4-3-9-20(18,19)11-15/h5-8,12,15,17H,2-4,9-11H2,1H3.
What are the key properties of N-[2-(4-chlorophenyl)butyl]-1,1-dioxothian-3-amine?
N-[2-(4-chlorophenyl)butyl]-1,1-dioxothian-3-amine has a molecular weight of 315.87 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)butyl]-1,1-dioxothian-3-amine is sourced from PubChem (CID 86782215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).