N-(3-chloro-2-methylprop-2-enyl)-1,1-dioxothian-3-amine

C9H16ClNO2S — CID 106437775

IUPACN-(3-chloro-2-methylprop-2-enyl)-1,1-dioxothian-3-amine
SMILESCC(=CCl)CNC1CCCS(=O)(=O)C1
InChIInChI=1S/C9H16ClNO2S/c1-8(5-10)6-11-9-3-2-4-14(12,13)7-9/h5,9,11H,2-4,6-7H2,1H3
InChIKeyDTPMOQOYKYXIFG-UHFFFAOYSA-N
MW237.75 g/mol
LogP1.30
Rot. Bonds3

About N-(3-chloro-2-methylprop-2-enyl)-1,1-dioxothian-3-amine

N-(3-chloro-2-methylprop-2-enyl)-1,1-dioxothian-3-amine (PubChem CID 106437775) has the molecular formula C9H16ClNO2S and a molecular weight of 237.75 g/mol. Its IUPAC name is N-(3-chloro-2-methylprop-2-enyl)-1,1-dioxothian-3-amine.

Molecular Properties

Compound NameN-(3-chloro-2-methylprop-2-enyl)-1,1-dioxothian-3-amine
PubChem CID106437775
Molecular FormulaC9H16ClNO2S
Molecular Weight237.75 g/mol
Exact Mass237.06
IUPAC NameN-(3-chloro-2-methylprop-2-enyl)-1,1-dioxothian-3-amine
SMILESCC(=CCl)CNC1CCCS(=O)(=O)C1
InChIInChI=1S/C9H16ClNO2S/c1-8(5-10)6-11-9-3-2-4-14(12,13)7-9/h5,9,11H,2-4,6-7H2,1H3
InChIKeyDTPMOQOYKYXIFG-UHFFFAOYSA-N
XLogP1.30
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.75
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylprop-2-enyl)-1,1-dioxothian-3-amine?
The IUPAC name of N-(3-chloro-2-methylprop-2-enyl)-1,1-dioxothian-3-amine (CID 106437775) is N-(3-chloro-2-methylprop-2-enyl)-1,1-dioxothian-3-amine.
What is the SMILES notation for N-(3-chloro-2-methylprop-2-enyl)-1,1-dioxothian-3-amine?
The canonical SMILES for N-(3-chloro-2-methylprop-2-enyl)-1,1-dioxothian-3-amine is CC(=CCl)CNC1CCCS(=O)(=O)C1.
What is the InChIKey of N-(3-chloro-2-methylprop-2-enyl)-1,1-dioxothian-3-amine?
The InChIKey is DTPMOQOYKYXIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO2S/c1-8(5-10)6-11-9-3-2-4-14(12,13)7-9/h5,9,11H,2-4,6-7H2,1H3.
What are the key properties of N-(3-chloro-2-methylprop-2-enyl)-1,1-dioxothian-3-amine?
N-(3-chloro-2-methylprop-2-enyl)-1,1-dioxothian-3-amine has a molecular weight of 237.75 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylprop-2-enyl)-1,1-dioxothian-3-amine is sourced from PubChem (CID 106437775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).