N-[(1R)-1-(2-chlorophenyl)ethyl]thian-4-amine

C13H18ClNS — CID 81376998

IUPACN-[(1R)-1-(2-chlorophenyl)ethyl]thian-4-amine
SMILESC[C@@H](NC1CCSCC1)c1ccccc1Cl
InChIInChI=1S/C13H18ClNS/c1-10(12-4-2-3-5-13(12)14)15-11-6-8-16-9-7-11/h2-5,10-11,15H,6-9H2,1H3/t10-/m1/s1
InChIKeyLBYMNWGTFPMJRM-SNVBAGLBSA-N
MW255.81 g/mol
LogP3.89
Rot. Bonds3

About N-[(1R)-1-(2-chlorophenyl)ethyl]thian-4-amine

N-[(1R)-1-(2-chlorophenyl)ethyl]thian-4-amine (PubChem CID 81376998) has the molecular formula C13H18ClNS and a molecular weight of 255.81 g/mol. Its IUPAC name is N-[(1R)-1-(2-chlorophenyl)ethyl]thian-4-amine.

Molecular Properties

Compound NameN-[(1R)-1-(2-chlorophenyl)ethyl]thian-4-amine
PubChem CID81376998
Molecular FormulaC13H18ClNS
Molecular Weight255.81 g/mol
Exact Mass255.08
IUPAC NameN-[(1R)-1-(2-chlorophenyl)ethyl]thian-4-amine
SMILESC[C@@H](NC1CCSCC1)c1ccccc1Cl
InChIInChI=1S/C13H18ClNS/c1-10(12-4-2-3-5-13(12)14)15-11-6-8-16-9-7-11/h2-5,10-11,15H,6-9H2,1H3/t10-/m1/s1
InChIKeyLBYMNWGTFPMJRM-SNVBAGLBSA-N
XLogP3.89
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.81
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(2-chlorophenyl)ethyl]thian-3-amine
CID 62873606
N-[1-(2-chlorophenyl)ethyl]oxan-4-amine
CID 43608488
N-[1-(2-chlorophenyl)ethyl]-1-oxothian-4-amine
CID 54981846
N-[1-(2-chlorophenyl)ethyl]spiro[4.5]decan-8-amine
CID 114817141
N-[(1R)-1-(2-chlorophenyl)ethyl]-4-propylcyclohexan-1-amine
CID 29040454
N-[(1S)-1-(2-chlorophenyl)ethyl]oxepan-4-amine
CID 81377433
1-[4-[1-(2-chlorophenyl)ethylamino]piperidin-1-yl]ethanone
CID 43223681
N-[1-(2-chlorophenyl)ethyl]-4-propylcyclohexan-1-amine
CID 43079434
1-N-[(1R)-1-(2-chlorophenyl)ethyl]cyclobutane-1,3-diamine
CID 81377651
N-[(1R)-1-(2-chlorophenyl)ethyl]-3,4-dimethylcyclohexan-1-amine
CID 81377645
N-[1-(2-chlorophenyl)ethyl]pyrrolidin-3-amine
CID 79724475
N-[(1R)-1-(2-chlorophenyl)ethyl]-5-methylthiolan-3-amine
CID 81377862

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2-chlorophenyl)ethyl]thian-4-amine?
The IUPAC name of N-[(1R)-1-(2-chlorophenyl)ethyl]thian-4-amine (CID 81376998) is N-[(1R)-1-(2-chlorophenyl)ethyl]thian-4-amine.
What is the SMILES notation for N-[(1R)-1-(2-chlorophenyl)ethyl]thian-4-amine?
The canonical SMILES for N-[(1R)-1-(2-chlorophenyl)ethyl]thian-4-amine is C[C@@H](NC1CCSCC1)c1ccccc1Cl.
What is the InChIKey of N-[(1R)-1-(2-chlorophenyl)ethyl]thian-4-amine?
The InChIKey is LBYMNWGTFPMJRM-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H18ClNS/c1-10(12-4-2-3-5-13(12)14)15-11-6-8-16-9-7-11/h2-5,10-11,15H,6-9H2,1H3/t10-/m1/s1.
What are the key properties of N-[(1R)-1-(2-chlorophenyl)ethyl]thian-4-amine?
N-[(1R)-1-(2-chlorophenyl)ethyl]thian-4-amine has a molecular weight of 255.81 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2-chlorophenyl)ethyl]thian-4-amine is sourced from PubChem (CID 81376998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).