4-[3-chloro-4-(thiolan-3-yloxy)phenyl]butan-1-amine

C14H20ClNOS — CID 117460472

IUPAC4-[3-chloro-4-(thiolan-3-yloxy)phenyl]butan-1-amine
SMILESNCCCCc1ccc(OC2CCSC2)c(Cl)c1
InChIInChI=1S/C14H20ClNOS/c15-13-9-11(3-1-2-7-16)4-5-14(13)17-12-6-8-18-10-12/h4-5,9,12H,1-3,6-8,10,16H2
InChIKeyUINFJZPLYVHNSD-UHFFFAOYSA-N
MW285.84 g/mol
LogP3.51
Rot. Bonds6

About 4-[3-chloro-4-(thiolan-3-yloxy)phenyl]butan-1-amine

4-[3-chloro-4-(thiolan-3-yloxy)phenyl]butan-1-amine (PubChem CID 117460472) has the molecular formula C14H20ClNOS and a molecular weight of 285.84 g/mol. Its IUPAC name is 4-[3-chloro-4-(thiolan-3-yloxy)phenyl]butan-1-amine.

Molecular Properties

Compound Name4-[3-chloro-4-(thiolan-3-yloxy)phenyl]butan-1-amine
PubChem CID117460472
Molecular FormulaC14H20ClNOS
Molecular Weight285.84 g/mol
Exact Mass285.10
IUPAC Name4-[3-chloro-4-(thiolan-3-yloxy)phenyl]butan-1-amine
SMILESNCCCCc1ccc(OC2CCSC2)c(Cl)c1
InChIInChI=1S/C14H20ClNOS/c15-13-9-11(3-1-2-7-16)4-5-14(13)17-12-6-8-18-10-12/h4-5,9,12H,1-3,6-8,10,16H2
InChIKeyUINFJZPLYVHNSD-UHFFFAOYSA-N
XLogP3.51
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.84
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[3-chloro-4-(thiolan-3-yloxy)phenyl]butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-chloro-4-(oxolan-3-yloxy)phenyl]propan-1-amine
CID 115005382
3-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]propan-1-amine
CID 115005357
1-[3-chloro-4-(thiolan-3-yloxy)phenyl]propan-2-ol
CID 115005752
2-[3-chloro-4-(thian-3-yloxy)phenyl]-N-methylethanamine
CID 117460479
1-[3-chloro-4-(thian-3-yloxy)phenyl]propan-2-amine
CID 117460477
1-[3-chloro-4-(thiolan-3-yloxy)phenyl]cyclopropan-1-ol
CID 117430121
3-[3-chloro-4-(thietan-3-yloxy)phenyl]propanoic acid
CID 117434667
2-[3-chloro-4-(thiolan-3-yloxy)phenyl]propan-1-ol
CID 117434756
4-[4-(thietan-3-yloxy)phenyl]butan-1-amine
CID 117347849
1-[1-[3-chloro-4-(thiolan-3-yloxy)phenyl]cyclopropyl]ethanamine
CID 117479613
1-[2-[3-chloro-4-(thietan-3-yloxy)phenyl]ethyl]piperazine
CID 117497942
O-[[3-methoxy-4-(thiolan-3-yloxy)phenyl]methyl]hydroxylamine
CID 117391644

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(thiolan-3-yloxy)phenyl]butan-1-amine?
The IUPAC name of 4-[3-chloro-4-(thiolan-3-yloxy)phenyl]butan-1-amine (CID 117460472) is 4-[3-chloro-4-(thiolan-3-yloxy)phenyl]butan-1-amine.
What is the SMILES notation for 4-[3-chloro-4-(thiolan-3-yloxy)phenyl]butan-1-amine?
The canonical SMILES for 4-[3-chloro-4-(thiolan-3-yloxy)phenyl]butan-1-amine is NCCCCc1ccc(OC2CCSC2)c(Cl)c1.
What is the InChIKey of 4-[3-chloro-4-(thiolan-3-yloxy)phenyl]butan-1-amine?
The InChIKey is UINFJZPLYVHNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNOS/c15-13-9-11(3-1-2-7-16)4-5-14(13)17-12-6-8-18-10-12/h4-5,9,12H,1-3,6-8,10,16H2.
What are the key properties of 4-[3-chloro-4-(thiolan-3-yloxy)phenyl]butan-1-amine?
4-[3-chloro-4-(thiolan-3-yloxy)phenyl]butan-1-amine has a molecular weight of 285.84 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(thiolan-3-yloxy)phenyl]butan-1-amine is sourced from PubChem (CID 117460472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).