N-(3-chloro-2-methylprop-2-enyl)-1-oxothian-4-amine

C9H16ClNOS — CID 106438094

IUPACN-(3-chloro-2-methylprop-2-enyl)-1-oxothian-4-amine
SMILESCC(=CCl)CNC1CCS(=O)CC1
InChIInChI=1S/C9H16ClNOS/c1-8(6-10)7-11-9-2-4-13(12)5-3-9/h6,9,11H,2-5,7H2,1H3
InChIKeyGZTLTHQUKXXSEK-UHFFFAOYSA-N
MW221.75 g/mol
LogP1.63
Rot. Bonds3

About N-(3-chloro-2-methylprop-2-enyl)-1-oxothian-4-amine

N-(3-chloro-2-methylprop-2-enyl)-1-oxothian-4-amine (PubChem CID 106438094) has the molecular formula C9H16ClNOS and a molecular weight of 221.75 g/mol. Its IUPAC name is N-(3-chloro-2-methylprop-2-enyl)-1-oxothian-4-amine.

Molecular Properties

Compound NameN-(3-chloro-2-methylprop-2-enyl)-1-oxothian-4-amine
PubChem CID106438094
Molecular FormulaC9H16ClNOS
Molecular Weight221.75 g/mol
Exact Mass221.06
IUPAC NameN-(3-chloro-2-methylprop-2-enyl)-1-oxothian-4-amine
SMILESCC(=CCl)CNC1CCS(=O)CC1
InChIInChI=1S/C9H16ClNOS/c1-8(6-10)7-11-9-2-4-13(12)5-3-9/h6,9,11H,2-5,7H2,1H3
InChIKeyGZTLTHQUKXXSEK-UHFFFAOYSA-N
XLogP1.63
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.75
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylprop-2-enyl)-1-oxothian-4-amine?
The IUPAC name of N-(3-chloro-2-methylprop-2-enyl)-1-oxothian-4-amine (CID 106438094) is N-(3-chloro-2-methylprop-2-enyl)-1-oxothian-4-amine.
What is the SMILES notation for N-(3-chloro-2-methylprop-2-enyl)-1-oxothian-4-amine?
The canonical SMILES for N-(3-chloro-2-methylprop-2-enyl)-1-oxothian-4-amine is CC(=CCl)CNC1CCS(=O)CC1.
What is the InChIKey of N-(3-chloro-2-methylprop-2-enyl)-1-oxothian-4-amine?
The InChIKey is GZTLTHQUKXXSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNOS/c1-8(6-10)7-11-9-2-4-13(12)5-3-9/h6,9,11H,2-5,7H2,1H3.
What are the key properties of N-(3-chloro-2-methylprop-2-enyl)-1-oxothian-4-amine?
N-(3-chloro-2-methylprop-2-enyl)-1-oxothian-4-amine has a molecular weight of 221.75 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylprop-2-enyl)-1-oxothian-4-amine is sourced from PubChem (CID 106438094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).