2-chloro-N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine

C9H16ClNS — CID 80722599

IUPAC2-chloro-N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine
SMILESC=C(Cl)CNCC1(C)CCCS1
InChIInChI=1S/C9H16ClNS/c1-8(10)6-11-7-9(2)4-3-5-12-9/h11H,1,3-7H2,2H3
InChIKeyMEJFRFMFVJFZQA-UHFFFAOYSA-N
MW205.75 g/mol
LogP2.61
Rot. Bonds4

About 2-chloro-N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine

2-chloro-N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine (PubChem CID 80722599) has the molecular formula C9H16ClNS and a molecular weight of 205.75 g/mol. Its IUPAC name is 2-chloro-N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine.

Molecular Properties

Compound Name2-chloro-N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine
PubChem CID80722599
Molecular FormulaC9H16ClNS
Molecular Weight205.75 g/mol
Exact Mass205.07
IUPAC Name2-chloro-N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine
SMILESC=C(Cl)CNCC1(C)CCCS1
InChIInChI=1S/C9H16ClNS/c1-8(10)6-11-7-9(2)4-3-5-12-9/h11H,1,3-7H2,2H3
InChIKeyMEJFRFMFVJFZQA-UHFFFAOYSA-N
XLogP2.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.75
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine?
The IUPAC name of 2-chloro-N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine (CID 80722599) is 2-chloro-N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine.
What is the SMILES notation for 2-chloro-N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine?
The canonical SMILES for 2-chloro-N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine is C=C(Cl)CNCC1(C)CCCS1.
What is the InChIKey of 2-chloro-N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine?
The InChIKey is MEJFRFMFVJFZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNS/c1-8(10)6-11-7-9(2)4-3-5-12-9/h11H,1,3-7H2,2H3.
What are the key properties of 2-chloro-N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine?
2-chloro-N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine has a molecular weight of 205.75 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine is sourced from PubChem (CID 80722599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).