2-chloro-N-(2-methylsulfinylpropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C12H18ClNOS2 — CID 113484022

IUPAC2-chloro-N-(2-methylsulfinylpropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCC(CNC1CCCc2sc(Cl)cc21)S(C)=O
InChIInChI=1S/C12H18ClNOS2/c1-8(17(2)15)7-14-10-4-3-5-11-9(10)6-12(13)16-11/h6,8,10,14H,3-5,7H2,1-2H3
InChIKeyWGZGFMPMTXNWDE-UHFFFAOYSA-N
MW291.87 g/mol
LogP3.14
Rot. Bonds4

About 2-chloro-N-(2-methylsulfinylpropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-chloro-N-(2-methylsulfinylpropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 113484022) has the molecular formula C12H18ClNOS2 and a molecular weight of 291.87 g/mol. Its IUPAC name is 2-chloro-N-(2-methylsulfinylpropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-chloro-N-(2-methylsulfinylpropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID113484022
Molecular FormulaC12H18ClNOS2
Molecular Weight291.87 g/mol
Exact Mass291.05
IUPAC Name2-chloro-N-(2-methylsulfinylpropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCC(CNC1CCCc2sc(Cl)cc21)S(C)=O
InChIInChI=1S/C12H18ClNOS2/c1-8(17(2)15)7-14-10-4-3-5-11-9(10)6-12(13)16-11/h6,8,10,14H,3-5,7H2,1-2H3
InChIKeyWGZGFMPMTXNWDE-UHFFFAOYSA-N
XLogP3.14
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.87
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-1-cyclopropylethanol
CID 82690489
5-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-methylpentan-1-ol
CID 106157693
1-N-(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 82687038
4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butan-1-ol
CID 106840669
2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-N-methylacetamide
CID 82686960
2-chloro-N-(2-methylprop-2-enyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 114615539
2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]acetamide
CID 82686236
6-chloro-N-(2-methylsulfinylpropyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 115896272
2-chloro-N-(2-methylpentan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82689748
2-chloro-N-pentan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687335
2-chloro-N-(3-methylpentan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690469
3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide
CID 82686064

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-methylsulfinylpropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-chloro-N-(2-methylsulfinylpropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 113484022) is 2-chloro-N-(2-methylsulfinylpropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-chloro-N-(2-methylsulfinylpropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-chloro-N-(2-methylsulfinylpropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is CC(CNC1CCCc2sc(Cl)cc21)S(C)=O.
What is the InChIKey of 2-chloro-N-(2-methylsulfinylpropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is WGZGFMPMTXNWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNOS2/c1-8(17(2)15)7-14-10-4-3-5-11-9(10)6-12(13)16-11/h6,8,10,14H,3-5,7H2,1-2H3.
What are the key properties of 2-chloro-N-(2-methylsulfinylpropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-chloro-N-(2-methylsulfinylpropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 291.87 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-methylsulfinylpropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 113484022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).