(2R)-2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butan-1-ol

C12H18ClNOS — CID 104868746

IUPAC(2R)-2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butan-1-ol
SMILESCC[C@H](CO)NC1CCCc2sc(Cl)cc21
InChIInChI=1S/C12H18ClNOS/c1-2-8(7-15)14-10-4-3-5-11-9(10)6-12(13)16-11/h6,8,10,14-15H,2-5,7H2,1H3/t8-,10?/m1/s1
InChIKeyZYIQCYAQDFYDDC-HNHGDDPOSA-N
MW259.80 g/mol
LogP3.14
Rot. Bonds4

About (2R)-2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butan-1-ol

(2R)-2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butan-1-ol (PubChem CID 104868746) has the molecular formula C12H18ClNOS and a molecular weight of 259.80 g/mol. Its IUPAC name is (2R)-2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butan-1-ol.

Molecular Properties

Compound Name(2R)-2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butan-1-ol
PubChem CID104868746
Molecular FormulaC12H18ClNOS
Molecular Weight259.80 g/mol
Exact Mass259.08
IUPAC Name(2R)-2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butan-1-ol
SMILESCC[C@H](CO)NC1CCCc2sc(Cl)cc21
InChIInChI=1S/C12H18ClNOS/c1-2-8(7-15)14-10-4-3-5-11-9(10)6-12(13)16-11/h6,8,10,14-15H,2-5,7H2,1H3/t8-,10?/m1/s1
InChIKeyZYIQCYAQDFYDDC-HNHGDDPOSA-N
XLogP3.14
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.80
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butan-1-ol with MolForge

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Related Compounds

2-chloro-N-(2-methylpentan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82689748
2-chloro-N-(3-methylpentan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690469
2-chloro-N-(1-methoxybutan-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 81252708
(2R)-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butan-1-ol
CID 103922414
2-chloro-N-pentan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687335
2-chloro-N-(1-cyclopropylbutan-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 81251862
5-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-methylpentan-1-ol
CID 106157693
2-chloro-N-[1-(4-ethylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687400
3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-4-methoxybutan-1-ol
CID 114151388
2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-1-cyclopropylethanol
CID 82690489
2-chloro-N-(1-phenylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82689766
2-chloro-N-[1-(5-methylthiophen-2-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690616

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butan-1-ol?
The IUPAC name of (2R)-2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butan-1-ol (CID 104868746) is (2R)-2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butan-1-ol.
What is the SMILES notation for (2R)-2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butan-1-ol?
The canonical SMILES for (2R)-2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butan-1-ol is CC[C@H](CO)NC1CCCc2sc(Cl)cc21.
What is the InChIKey of (2R)-2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butan-1-ol?
The InChIKey is ZYIQCYAQDFYDDC-HNHGDDPOSA-N. The full InChI is InChI=1S/C12H18ClNOS/c1-2-8(7-15)14-10-4-3-5-11-9(10)6-12(13)16-11/h6,8,10,14-15H,2-5,7H2,1H3/t8-,10?/m1/s1.
What are the key properties of (2R)-2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butan-1-ol?
(2R)-2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butan-1-ol has a molecular weight of 259.80 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butan-1-ol is sourced from PubChem (CID 104868746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).