2-[3-chloro-4-(thian-3-yloxy)phenyl]-N-methylethanamine

C14H20ClNOS — CID 117460479

IUPAC2-[3-chloro-4-(thian-3-yloxy)phenyl]-N-methylethanamine
SMILESCNCCc1ccc(OC2CCCSC2)c(Cl)c1
InChIInChI=1S/C14H20ClNOS/c1-16-7-6-11-4-5-14(13(15)9-11)17-12-3-2-8-18-10-12/h4-5,9,12,16H,2-3,6-8,10H2,1H3
InChIKeyBBZBMPJOVPXQNW-UHFFFAOYSA-N
MW285.84 g/mol
LogP3.38
Rot. Bonds5

About 2-[3-chloro-4-(thian-3-yloxy)phenyl]-N-methylethanamine

2-[3-chloro-4-(thian-3-yloxy)phenyl]-N-methylethanamine (PubChem CID 117460479) has the molecular formula C14H20ClNOS and a molecular weight of 285.84 g/mol. Its IUPAC name is 2-[3-chloro-4-(thian-3-yloxy)phenyl]-N-methylethanamine.

Molecular Properties

Compound Name2-[3-chloro-4-(thian-3-yloxy)phenyl]-N-methylethanamine
PubChem CID117460479
Molecular FormulaC14H20ClNOS
Molecular Weight285.84 g/mol
Exact Mass285.10
IUPAC Name2-[3-chloro-4-(thian-3-yloxy)phenyl]-N-methylethanamine
SMILESCNCCc1ccc(OC2CCCSC2)c(Cl)c1
InChIInChI=1S/C14H20ClNOS/c1-16-7-6-11-4-5-14(13(15)9-11)17-12-3-2-8-18-10-12/h4-5,9,12,16H,2-3,6-8,10H2,1H3
InChIKeyBBZBMPJOVPXQNW-UHFFFAOYSA-N
XLogP3.38
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.84
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[3-chloro-4-(thian-3-yloxy)phenyl]-N-methylethanamine 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

1-[3-chloro-4-(thian-3-yloxy)phenyl]propan-2-amine
CID 117460477
4-[3-chloro-4-(thiolan-3-yloxy)phenyl]butan-1-amine
CID 117460472
2-[3-methoxy-4-(thietan-3-yloxy)phenyl]-N-methylethanamine
CID 115005291
1-[3-chloro-4-(thiolan-3-yloxy)phenyl]propan-2-ol
CID 115005752
O-[2-[4-methoxy-3-(thian-3-yloxy)phenyl]ethyl]hydroxylamine
CID 117455774
3-[3-methoxy-4-(thian-3-yloxy)phenyl]propanal
CID 117450418
2-[3-methoxy-4-(oxan-3-yloxy)phenyl]-N-methylethanamine
CID 117417850
3-[3-chloro-4-(thietan-3-yloxy)phenyl]propanoic acid
CID 117434667
O-[[4-methoxy-3-(thian-3-yloxy)phenyl]methyl]hydroxylamine
CID 117426919
N-[(3-chloro-4-cyclohexyloxyphenyl)methyl]propan-1-amine
CID 63499759
N-[2-(3,4-dimethoxyphenyl)ethyl]thian-3-amine
CID 62871405
N-[(3-chloro-4-cycloheptyloxyphenyl)methyl]-2-methylpropan-2-amine
CID 82927497

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(thian-3-yloxy)phenyl]-N-methylethanamine?
The IUPAC name of 2-[3-chloro-4-(thian-3-yloxy)phenyl]-N-methylethanamine (CID 117460479) is 2-[3-chloro-4-(thian-3-yloxy)phenyl]-N-methylethanamine.
What is the SMILES notation for 2-[3-chloro-4-(thian-3-yloxy)phenyl]-N-methylethanamine?
The canonical SMILES for 2-[3-chloro-4-(thian-3-yloxy)phenyl]-N-methylethanamine is CNCCc1ccc(OC2CCCSC2)c(Cl)c1.
What is the InChIKey of 2-[3-chloro-4-(thian-3-yloxy)phenyl]-N-methylethanamine?
The InChIKey is BBZBMPJOVPXQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNOS/c1-16-7-6-11-4-5-14(13(15)9-11)17-12-3-2-8-18-10-12/h4-5,9,12,16H,2-3,6-8,10H2,1H3.
What are the key properties of 2-[3-chloro-4-(thian-3-yloxy)phenyl]-N-methylethanamine?
2-[3-chloro-4-(thian-3-yloxy)phenyl]-N-methylethanamine has a molecular weight of 285.84 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(thian-3-yloxy)phenyl]-N-methylethanamine is sourced from PubChem (CID 117460479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).