2-[1-[(3-chlorophenyl)sulfanylmethyl]cyclopropyl]ethanamine

C12H16ClNS — CID 65496907

IUPAC2-[1-[(3-chlorophenyl)sulfanylmethyl]cyclopropyl]ethanamine
SMILESNCCC1(CSc2cccc(Cl)c2)CC1
InChIInChI=1S/C12H16ClNS/c13-10-2-1-3-11(8-10)15-9-12(4-5-12)6-7-14/h1-3,8H,4-7,9,14H2
InChIKeyYTISGHNSQBUOPB-UHFFFAOYSA-N
MW241.79 g/mol
LogP3.56
Rot. Bonds5

About 2-[1-[(3-chlorophenyl)sulfanylmethyl]cyclopropyl]ethanamine

2-[1-[(3-chlorophenyl)sulfanylmethyl]cyclopropyl]ethanamine (PubChem CID 65496907) has the molecular formula C12H16ClNS and a molecular weight of 241.79 g/mol. Its IUPAC name is 2-[1-[(3-chlorophenyl)sulfanylmethyl]cyclopropyl]ethanamine.

Molecular Properties

Compound Name2-[1-[(3-chlorophenyl)sulfanylmethyl]cyclopropyl]ethanamine
PubChem CID65496907
Molecular FormulaC12H16ClNS
Molecular Weight241.79 g/mol
Exact Mass241.07
IUPAC Name2-[1-[(3-chlorophenyl)sulfanylmethyl]cyclopropyl]ethanamine
SMILESNCCC1(CSc2cccc(Cl)c2)CC1
InChIInChI=1S/C12H16ClNS/c13-10-2-1-3-11(8-10)15-9-12(4-5-12)6-7-14/h1-3,8H,4-7,9,14H2
InChIKeyYTISGHNSQBUOPB-UHFFFAOYSA-N
XLogP3.56
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.79
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-chlorophenyl)sulfanylmethyl]cyclopropyl]ethanamine?
The IUPAC name of 2-[1-[(3-chlorophenyl)sulfanylmethyl]cyclopropyl]ethanamine (CID 65496907) is 2-[1-[(3-chlorophenyl)sulfanylmethyl]cyclopropyl]ethanamine.
What is the SMILES notation for 2-[1-[(3-chlorophenyl)sulfanylmethyl]cyclopropyl]ethanamine?
The canonical SMILES for 2-[1-[(3-chlorophenyl)sulfanylmethyl]cyclopropyl]ethanamine is NCCC1(CSc2cccc(Cl)c2)CC1.
What is the InChIKey of 2-[1-[(3-chlorophenyl)sulfanylmethyl]cyclopropyl]ethanamine?
The InChIKey is YTISGHNSQBUOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNS/c13-10-2-1-3-11(8-10)15-9-12(4-5-12)6-7-14/h1-3,8H,4-7,9,14H2.
What are the key properties of 2-[1-[(3-chlorophenyl)sulfanylmethyl]cyclopropyl]ethanamine?
2-[1-[(3-chlorophenyl)sulfanylmethyl]cyclopropyl]ethanamine has a molecular weight of 241.79 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-chlorophenyl)sulfanylmethyl]cyclopropyl]ethanamine is sourced from PubChem (CID 65496907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).