2-(4-chlorophenyl)sulfanyl-1-(oxolan-3-yl)ethanamine

C12H16ClNOS — CID 66144366

IUPAC2-(4-chlorophenyl)sulfanyl-1-(oxolan-3-yl)ethanamine
SMILESNC(CSc1ccc(Cl)cc1)C1CCOC1
InChIInChI=1S/C12H16ClNOS/c13-10-1-3-11(4-2-10)16-8-12(14)9-5-6-15-7-9/h1-4,9,12H,5-8,14H2
InChIKeyUUGVLBNSIGMMHX-UHFFFAOYSA-N
MW257.79 g/mol
LogP2.80
Rot. Bonds4

About 2-(4-chlorophenyl)sulfanyl-1-(oxolan-3-yl)ethanamine

2-(4-chlorophenyl)sulfanyl-1-(oxolan-3-yl)ethanamine (PubChem CID 66144366) has the molecular formula C12H16ClNOS and a molecular weight of 257.79 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-1-(oxolan-3-yl)ethanamine.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-1-(oxolan-3-yl)ethanamine
PubChem CID66144366
Molecular FormulaC12H16ClNOS
Molecular Weight257.79 g/mol
Exact Mass257.06
IUPAC Name2-(4-chlorophenyl)sulfanyl-1-(oxolan-3-yl)ethanamine
SMILESNC(CSc1ccc(Cl)cc1)C1CCOC1
InChIInChI=1S/C12H16ClNOS/c13-10-1-3-11(4-2-10)16-8-12(14)9-5-6-15-7-9/h1-4,9,12H,5-8,14H2
InChIKeyUUGVLBNSIGMMHX-UHFFFAOYSA-N
XLogP2.80
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.79
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-(oxolan-3-yl)ethanamine?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-(oxolan-3-yl)ethanamine (CID 66144366) is 2-(4-chlorophenyl)sulfanyl-1-(oxolan-3-yl)ethanamine.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-1-(oxolan-3-yl)ethanamine?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-1-(oxolan-3-yl)ethanamine is NC(CSc1ccc(Cl)cc1)C1CCOC1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-1-(oxolan-3-yl)ethanamine?
The InChIKey is UUGVLBNSIGMMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNOS/c13-10-1-3-11(4-2-10)16-8-12(14)9-5-6-15-7-9/h1-4,9,12H,5-8,14H2.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-1-(oxolan-3-yl)ethanamine?
2-(4-chlorophenyl)sulfanyl-1-(oxolan-3-yl)ethanamine has a molecular weight of 257.79 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-1-(oxolan-3-yl)ethanamine is sourced from PubChem (CID 66144366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).