N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-methylsulfanylbutan-2-amine

C14H18ClNS2 — CID 113494556

IUPACN-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-methylsulfanylbutan-2-amine
SMILESCCC(CSC)NCc1sc2ccccc2c1Cl
InChIInChI=1S/C14H18ClNS2/c1-3-10(9-17-2)16-8-13-14(15)11-6-4-5-7-12(11)18-13/h4-7,10,16H,3,8-9H2,1-2H3
InChIKeyPSMDQOSJJAJZDX-UHFFFAOYSA-N
MW299.89 g/mol
LogP4.79
Rot. Bonds6

About N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-methylsulfanylbutan-2-amine

N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-methylsulfanylbutan-2-amine (PubChem CID 113494556) has the molecular formula C14H18ClNS2 and a molecular weight of 299.89 g/mol. Its IUPAC name is N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-methylsulfanylbutan-2-amine.

Molecular Properties

Compound NameN-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-methylsulfanylbutan-2-amine
PubChem CID113494556
Molecular FormulaC14H18ClNS2
Molecular Weight299.89 g/mol
Exact Mass299.06
IUPAC NameN-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-methylsulfanylbutan-2-amine
SMILESCCC(CSC)NCc1sc2ccccc2c1Cl
InChIInChI=1S/C14H18ClNS2/c1-3-10(9-17-2)16-8-13-14(15)11-6-4-5-7-12(11)18-13/h4-7,10,16H,3,8-9H2,1-2H3
InChIKeyPSMDQOSJJAJZDX-UHFFFAOYSA-N
XLogP4.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.89
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-chloro-1-benzothiophen-2-yl)methylamino]propane-1,3-diol
CID 65315393
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-methylpentan-2-amine
CID 63453706
N-[(3-chloro-1-benzothiophen-2-yl)methyl]hexan-2-amine
CID 63477967
2-[(3-chloro-1-benzothiophen-2-yl)methylamino]-N-propylpropanamide
CID 60664128
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-methylsulfanylaniline
CID 60702970
(1R)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-pyridin-3-ylethanamine
CID 78978147
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 63455663
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine
CID 115680127
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-ethoxyethanamine
CID 54893710
1-[(3-chloro-1-benzothiophen-2-yl)methylamino]-3-methylbutan-2-ol
CID 113237031
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-propylaniline
CID 63433971
N-[(3-chlorophenyl)methyl]-1-methylsulfanylbutan-2-amine
CID 115900016

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-methylsulfanylbutan-2-amine?
The IUPAC name of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-methylsulfanylbutan-2-amine (CID 113494556) is N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-methylsulfanylbutan-2-amine.
What is the SMILES notation for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-methylsulfanylbutan-2-amine?
The canonical SMILES for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-methylsulfanylbutan-2-amine is CCC(CSC)NCc1sc2ccccc2c1Cl.
What is the InChIKey of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-methylsulfanylbutan-2-amine?
The InChIKey is PSMDQOSJJAJZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNS2/c1-3-10(9-17-2)16-8-13-14(15)11-6-4-5-7-12(11)18-13/h4-7,10,16H,3,8-9H2,1-2H3.
What are the key properties of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-methylsulfanylbutan-2-amine?
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-methylsulfanylbutan-2-amine has a molecular weight of 299.89 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-methylsulfanylbutan-2-amine is sourced from PubChem (CID 113494556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).