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

C13H18ClNOS — CID 54981846

IUPACN-[1-(2-chlorophenyl)ethyl]-1-oxothian-4-amine
SMILESCC(NC1CCS(=O)CC1)c1ccccc1Cl
InChIInChI=1S/C13H18ClNOS/c1-10(12-4-2-3-5-13(12)14)15-11-6-8-17(16)9-7-11/h2-5,10-11,15H,6-9H2,1H3
InChIKeySMZNDSNTBVDYAV-UHFFFAOYSA-N
MW271.81 g/mol
LogP2.90
Rot. Bonds3

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

N-[1-(2-chlorophenyl)ethyl]-1-oxothian-4-amine (PubChem CID 54981846) has the molecular formula C13H18ClNOS and a molecular weight of 271.81 g/mol. Its IUPAC name is N-[1-(2-chlorophenyl)ethyl]-1-oxothian-4-amine.

Molecular Properties

Compound NameN-[1-(2-chlorophenyl)ethyl]-1-oxothian-4-amine
PubChem CID54981846
Molecular FormulaC13H18ClNOS
Molecular Weight271.81 g/mol
Exact Mass271.08
IUPAC NameN-[1-(2-chlorophenyl)ethyl]-1-oxothian-4-amine
SMILESCC(NC1CCS(=O)CC1)c1ccccc1Cl
InChIInChI=1S/C13H18ClNOS/c1-10(12-4-2-3-5-13(12)14)15-11-6-8-17(16)9-7-11/h2-5,10-11,15H,6-9H2,1H3
InChIKeySMZNDSNTBVDYAV-UHFFFAOYSA-N
XLogP2.90
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.81
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1R)-1-(2-chlorophenyl)ethyl]thian-4-amine
CID 81376998
N-[1-(2-chlorophenyl)ethyl]oxan-4-amine
CID 43608488
N-[1-(4-chlorophenyl)ethyl]-1-oxothian-4-amine
CID 54981751
1-[4-[1-(2-chlorophenyl)ethylamino]piperidin-1-yl]ethanone
CID 43223681
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
N-[1-(2-chlorophenyl)ethyl]-4-propylcyclohexan-1-amine
CID 43079434
N-[1-(2-chlorophenyl)ethyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 65471035
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

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chlorophenyl)ethyl]-1-oxothian-4-amine?
The IUPAC name of N-[1-(2-chlorophenyl)ethyl]-1-oxothian-4-amine (CID 54981846) is N-[1-(2-chlorophenyl)ethyl]-1-oxothian-4-amine.
What is the SMILES notation for N-[1-(2-chlorophenyl)ethyl]-1-oxothian-4-amine?
The canonical SMILES for N-[1-(2-chlorophenyl)ethyl]-1-oxothian-4-amine is CC(NC1CCS(=O)CC1)c1ccccc1Cl.
What is the InChIKey of N-[1-(2-chlorophenyl)ethyl]-1-oxothian-4-amine?
The InChIKey is SMZNDSNTBVDYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNOS/c1-10(12-4-2-3-5-13(12)14)15-11-6-8-17(16)9-7-11/h2-5,10-11,15H,6-9H2,1H3.
What are the key properties of N-[1-(2-chlorophenyl)ethyl]-1-oxothian-4-amine?
N-[1-(2-chlorophenyl)ethyl]-1-oxothian-4-amine has a molecular weight of 271.81 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chlorophenyl)ethyl]-1-oxothian-4-amine is sourced from PubChem (CID 54981846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).