2,3-dichloro-N-(3-methylsulfinylpropyl)prop-2-en-1-amine

C7H13Cl2NOS — CID 104866015

IUPAC2,3-dichloro-N-(3-methylsulfinylpropyl)prop-2-en-1-amine
SMILESCS(=O)CCCNCC(Cl)=CCl
InChIInChI=1S/C7H13Cl2NOS/c1-12(11)4-2-3-10-6-7(9)5-8/h5,10H,2-4,6H2,1H3
InChIKeyXMSXEJSGZJDGKR-UHFFFAOYSA-N
MW230.16 g/mol
LogP1.66
Rot. Bonds6

About 2,3-dichloro-N-(3-methylsulfinylpropyl)prop-2-en-1-amine

2,3-dichloro-N-(3-methylsulfinylpropyl)prop-2-en-1-amine (PubChem CID 104866015) has the molecular formula C7H13Cl2NOS and a molecular weight of 230.16 g/mol. Its IUPAC name is 2,3-dichloro-N-(3-methylsulfinylpropyl)prop-2-en-1-amine.

Molecular Properties

Compound Name2,3-dichloro-N-(3-methylsulfinylpropyl)prop-2-en-1-amine
PubChem CID104866015
Molecular FormulaC7H13Cl2NOS
Molecular Weight230.16 g/mol
Exact Mass229.01
IUPAC Name2,3-dichloro-N-(3-methylsulfinylpropyl)prop-2-en-1-amine
SMILESCS(=O)CCCNCC(Cl)=CCl
InChIInChI=1S/C7H13Cl2NOS/c1-12(11)4-2-3-10-6-7(9)5-8/h5,10H,2-4,6H2,1H3
InChIKeyXMSXEJSGZJDGKR-UHFFFAOYSA-N
XLogP1.66
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.16
LogP ≤ 51.66
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

2-chloro-N-(3-methylsulfonylpropyl)prop-2-en-1-amine
CID 61036603
2-chloro-N-(3-methylsulfanylpropyl)prop-2-en-1-amine
CID 63966036
2,3-dichloro-N-(3-methylsulfonylpropyl)prop-2-en-1-amine
CID 79167160
2,3-dichloro-N-(2-methylsulfonylethyl)prop-2-en-1-amine
CID 79167634
2,3-dichloro-N-(1-methylsulfonylpropan-2-yl)prop-2-en-1-amine
CID 79168127
2,3-dichloro-N-(2-methylsulfanylethyl)prop-2-en-1-amine
CID 79168224
2,3-dichloro-N-(3-methylsulfanylpropyl)prop-2-en-1-amine
CID 79168225
N-(2,3-dichloroprop-2-enyl)-2-methyl-3-methylsulfanylpropan-1-amine
CID 79168325
2,3-dichloro-N-(2-methylsulfanylpropyl)prop-2-en-1-amine
CID 104861423
2,3-dichloro-N-(1-methylsulfanylpropan-2-yl)prop-2-en-1-amine
CID 104863140
N-(2,3-dichloroprop-2-enyl)-4-methylsulfanylbutan-2-amine
CID 104864152
2,3-dichloro-N-(2-methylsulfinylethyl)prop-2-en-1-amine
CID 104864624

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-(3-methylsulfinylpropyl)prop-2-en-1-amine?
The IUPAC name of 2,3-dichloro-N-(3-methylsulfinylpropyl)prop-2-en-1-amine (CID 104866015) is 2,3-dichloro-N-(3-methylsulfinylpropyl)prop-2-en-1-amine.
What is the SMILES notation for 2,3-dichloro-N-(3-methylsulfinylpropyl)prop-2-en-1-amine?
The canonical SMILES for 2,3-dichloro-N-(3-methylsulfinylpropyl)prop-2-en-1-amine is CS(=O)CCCNCC(Cl)=CCl.
What is the InChIKey of 2,3-dichloro-N-(3-methylsulfinylpropyl)prop-2-en-1-amine?
The InChIKey is XMSXEJSGZJDGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13Cl2NOS/c1-12(11)4-2-3-10-6-7(9)5-8/h5,10H,2-4,6H2,1H3.
What are the key properties of 2,3-dichloro-N-(3-methylsulfinylpropyl)prop-2-en-1-amine?
2,3-dichloro-N-(3-methylsulfinylpropyl)prop-2-en-1-amine has a molecular weight of 230.16 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-(3-methylsulfinylpropyl)prop-2-en-1-amine is sourced from PubChem (CID 104866015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).