2,3-dichloro-N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine

C9H15Cl2NS — CID 80723197

IUPAC2,3-dichloro-N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine
SMILESCC1(CNCC(Cl)=CCl)CCCS1
InChIInChI=1S/C9H15Cl2NS/c1-9(3-2-4-13-9)7-12-6-8(11)5-10/h5,12H,2-4,6-7H2,1H3
InChIKeyHPVVQRMJQCKOMU-UHFFFAOYSA-N
MW240.20 g/mol
LogP3.18
Rot. Bonds4

About 2,3-dichloro-N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine

2,3-dichloro-N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine (PubChem CID 80723197) has the molecular formula C9H15Cl2NS and a molecular weight of 240.20 g/mol. Its IUPAC name is 2,3-dichloro-N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine.

Molecular Properties

Compound Name2,3-dichloro-N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine
PubChem CID80723197
Molecular FormulaC9H15Cl2NS
Molecular Weight240.20 g/mol
Exact Mass239.03
IUPAC Name2,3-dichloro-N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine
SMILESCC1(CNCC(Cl)=CCl)CCCS1
InChIInChI=1S/C9H15Cl2NS/c1-9(3-2-4-13-9)7-12-6-8(11)5-10/h5,12H,2-4,6-7H2,1H3
InChIKeyHPVVQRMJQCKOMU-UHFFFAOYSA-N
XLogP3.18
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.20
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine?
The IUPAC name of 2,3-dichloro-N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine (CID 80723197) is 2,3-dichloro-N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine.
What is the SMILES notation for 2,3-dichloro-N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine?
The canonical SMILES for 2,3-dichloro-N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine is CC1(CNCC(Cl)=CCl)CCCS1.
What is the InChIKey of 2,3-dichloro-N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine?
The InChIKey is HPVVQRMJQCKOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15Cl2NS/c1-9(3-2-4-13-9)7-12-6-8(11)5-10/h5,12H,2-4,6-7H2,1H3.
What are the key properties of 2,3-dichloro-N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine?
2,3-dichloro-N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine has a molecular weight of 240.20 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine is sourced from PubChem (CID 80723197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).