2-[3-chloro-4-(thiolan-3-yl)phenyl]propan-2-amine

C13H18ClNS — CID 117393100

IUPAC2-[3-chloro-4-(thiolan-3-yl)phenyl]propan-2-amine
SMILESCC(C)(N)c1ccc(C2CCSC2)c(Cl)c1
InChIInChI=1S/C13H18ClNS/c1-13(2,15)10-3-4-11(12(14)7-10)9-5-6-16-8-9/h3-4,7,9H,5-6,8,15H2,1-2H3
InChIKeyDDZZLKMCJTXTPQ-UHFFFAOYSA-N
MW255.81 g/mol
LogP3.75
Rot. Bonds2

About 2-[3-chloro-4-(thiolan-3-yl)phenyl]propan-2-amine

2-[3-chloro-4-(thiolan-3-yl)phenyl]propan-2-amine (PubChem CID 117393100) has the molecular formula C13H18ClNS and a molecular weight of 255.81 g/mol. Its IUPAC name is 2-[3-chloro-4-(thiolan-3-yl)phenyl]propan-2-amine.

Molecular Properties

Compound Name2-[3-chloro-4-(thiolan-3-yl)phenyl]propan-2-amine
PubChem CID117393100
Molecular FormulaC13H18ClNS
Molecular Weight255.81 g/mol
Exact Mass255.08
IUPAC Name2-[3-chloro-4-(thiolan-3-yl)phenyl]propan-2-amine
SMILESCC(C)(N)c1ccc(C2CCSC2)c(Cl)c1
InChIInChI=1S/C13H18ClNS/c1-13(2,15)10-3-4-11(12(14)7-10)9-5-6-16-8-9/h3-4,7,9H,5-6,8,15H2,1-2H3
InChIKeyDDZZLKMCJTXTPQ-UHFFFAOYSA-N
XLogP3.75
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.81
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(thiolan-3-yl)phenyl]propan-2-amine?
The IUPAC name of 2-[3-chloro-4-(thiolan-3-yl)phenyl]propan-2-amine (CID 117393100) is 2-[3-chloro-4-(thiolan-3-yl)phenyl]propan-2-amine.
What is the SMILES notation for 2-[3-chloro-4-(thiolan-3-yl)phenyl]propan-2-amine?
The canonical SMILES for 2-[3-chloro-4-(thiolan-3-yl)phenyl]propan-2-amine is CC(C)(N)c1ccc(C2CCSC2)c(Cl)c1.
What is the InChIKey of 2-[3-chloro-4-(thiolan-3-yl)phenyl]propan-2-amine?
The InChIKey is DDZZLKMCJTXTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNS/c1-13(2,15)10-3-4-11(12(14)7-10)9-5-6-16-8-9/h3-4,7,9H,5-6,8,15H2,1-2H3.
What are the key properties of 2-[3-chloro-4-(thiolan-3-yl)phenyl]propan-2-amine?
2-[3-chloro-4-(thiolan-3-yl)phenyl]propan-2-amine has a molecular weight of 255.81 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(thiolan-3-yl)phenyl]propan-2-amine is sourced from PubChem (CID 117393100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).