5-[(4-chlorophenyl)methylsulfinyl]pentan-2-amine

C12H18ClNOS — CID 114792170

IUPAC5-[(4-chlorophenyl)methylsulfinyl]pentan-2-amine
SMILESCC(N)CCCS(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C12H18ClNOS/c1-10(14)3-2-8-16(15)9-11-4-6-12(13)7-5-11/h4-7,10H,2-3,8-9,14H2,1H3
InChIKeyQLBCDMMBZZZAQK-UHFFFAOYSA-N
MW259.80 g/mol
LogP2.72
Rot. Bonds6

About 5-[(4-chlorophenyl)methylsulfinyl]pentan-2-amine

5-[(4-chlorophenyl)methylsulfinyl]pentan-2-amine (PubChem CID 114792170) has the molecular formula C12H18ClNOS and a molecular weight of 259.80 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methylsulfinyl]pentan-2-amine.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methylsulfinyl]pentan-2-amine
PubChem CID114792170
Molecular FormulaC12H18ClNOS
Molecular Weight259.80 g/mol
Exact Mass259.08
IUPAC Name5-[(4-chlorophenyl)methylsulfinyl]pentan-2-amine
SMILESCC(N)CCCS(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C12H18ClNOS/c1-10(14)3-2-8-16(15)9-11-4-6-12(13)7-5-11/h4-7,10H,2-3,8-9,14H2,1H3
InChIKeyQLBCDMMBZZZAQK-UHFFFAOYSA-N
XLogP2.72
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.80
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methylsulfinyl]pentan-2-amine?
The IUPAC name of 5-[(4-chlorophenyl)methylsulfinyl]pentan-2-amine (CID 114792170) is 5-[(4-chlorophenyl)methylsulfinyl]pentan-2-amine.
What is the SMILES notation for 5-[(4-chlorophenyl)methylsulfinyl]pentan-2-amine?
The canonical SMILES for 5-[(4-chlorophenyl)methylsulfinyl]pentan-2-amine is CC(N)CCCS(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 5-[(4-chlorophenyl)methylsulfinyl]pentan-2-amine?
The InChIKey is QLBCDMMBZZZAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNOS/c1-10(14)3-2-8-16(15)9-11-4-6-12(13)7-5-11/h4-7,10H,2-3,8-9,14H2,1H3.
What are the key properties of 5-[(4-chlorophenyl)methylsulfinyl]pentan-2-amine?
5-[(4-chlorophenyl)methylsulfinyl]pentan-2-amine has a molecular weight of 259.80 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methylsulfinyl]pentan-2-amine is sourced from PubChem (CID 114792170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).