3-chloro-2-methyl-N-(3-methylsulfinylpropyl)prop-2-en-1-amine

C8H16ClNOS — CID 106438104

IUPAC3-chloro-2-methyl-N-(3-methylsulfinylpropyl)prop-2-en-1-amine
SMILESCC(=CCl)CNCCCS(C)=O
InChIInChI=1S/C8H16ClNOS/c1-8(6-9)7-10-4-3-5-12(2)11/h6,10H,3-5,7H2,1-2H3
InChIKeyCWAVDLQBNZEBCD-UHFFFAOYSA-N
MW209.74 g/mol
LogP1.49
Rot. Bonds6

About 3-chloro-2-methyl-N-(3-methylsulfinylpropyl)prop-2-en-1-amine

3-chloro-2-methyl-N-(3-methylsulfinylpropyl)prop-2-en-1-amine (PubChem CID 106438104) has the molecular formula C8H16ClNOS and a molecular weight of 209.74 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-(3-methylsulfinylpropyl)prop-2-en-1-amine.

Molecular Properties

Compound Name3-chloro-2-methyl-N-(3-methylsulfinylpropyl)prop-2-en-1-amine
PubChem CID106438104
Molecular FormulaC8H16ClNOS
Molecular Weight209.74 g/mol
Exact Mass209.06
IUPAC Name3-chloro-2-methyl-N-(3-methylsulfinylpropyl)prop-2-en-1-amine
SMILESCC(=CCl)CNCCCS(C)=O
InChIInChI=1S/C8H16ClNOS/c1-8(6-9)7-10-4-3-5-12(2)11/h6,10H,3-5,7H2,1-2H3
InChIKeyCWAVDLQBNZEBCD-UHFFFAOYSA-N
XLogP1.49
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.74
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-chloro-N-(3-methylsulfonylpropyl)but-2-en-1-amine
CID 81429265
2,3-dichloro-N-(2-methylsulfinylpropyl)prop-2-en-1-amine
CID 104865577
2,3-dichloro-N-(3-methylsulfinylpropyl)prop-2-en-1-amine
CID 104866015
N-(2,3-dichloroprop-2-enyl)-3-methylsulfinylbutan-1-amine
CID 104866533
N-(2,3-dichloroprop-2-enyl)-4-methylsulfinylbutan-2-amine
CID 104866906
3-chloro-2-methyl-N-(2-methylsulfonylethyl)prop-2-en-1-amine
CID 106437516
3-chloro-2-methyl-N-(3-methylsulfonylpropyl)prop-2-en-1-amine
CID 106437538
3-chloro-2-methyl-N-(2-methylsulfanylethyl)prop-2-en-1-amine
CID 106437777
3-chloro-2-methyl-N-(3-methylsulfanylpropyl)prop-2-en-1-amine
CID 106437778
3-Chloro-2-methyl-N-[2-methyl-3-(methylsulfanyl)propyl]prop-2-en-1-amine
CID 106437779
3-chloro-2-methyl-N-(1-methylsulfonylpropan-2-yl)prop-2-en-1-amine
CID 106437809
3-chloro-2-methyl-N-(2-methyl-2-methylsulfonylpropyl)prop-2-en-1-amine
CID 106437884

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-(3-methylsulfinylpropyl)prop-2-en-1-amine?
The IUPAC name of 3-chloro-2-methyl-N-(3-methylsulfinylpropyl)prop-2-en-1-amine (CID 106438104) is 3-chloro-2-methyl-N-(3-methylsulfinylpropyl)prop-2-en-1-amine.
What is the SMILES notation for 3-chloro-2-methyl-N-(3-methylsulfinylpropyl)prop-2-en-1-amine?
The canonical SMILES for 3-chloro-2-methyl-N-(3-methylsulfinylpropyl)prop-2-en-1-amine is CC(=CCl)CNCCCS(C)=O.
What is the InChIKey of 3-chloro-2-methyl-N-(3-methylsulfinylpropyl)prop-2-en-1-amine?
The InChIKey is CWAVDLQBNZEBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16ClNOS/c1-8(6-9)7-10-4-3-5-12(2)11/h6,10H,3-5,7H2,1-2H3.
What are the key properties of 3-chloro-2-methyl-N-(3-methylsulfinylpropyl)prop-2-en-1-amine?
3-chloro-2-methyl-N-(3-methylsulfinylpropyl)prop-2-en-1-amine has a molecular weight of 209.74 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-(3-methylsulfinylpropyl)prop-2-en-1-amine is sourced from PubChem (CID 106438104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).