(2S)-2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-3-methylbutan-1-ol

C13H20INOS — CID 82689643

IUPAC(2S)-2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-3-methylbutan-1-ol
SMILESCC(C)[C@@H](CO)NC1CCCc2sc(I)cc21
InChIInChI=1S/C13H20INOS/c1-8(2)11(7-16)15-10-4-3-5-12-9(10)6-13(14)17-12/h6,8,10-11,15-16H,3-5,7H2,1-2H3/t10?,11-/m1/s1
InChIKeyCAXZQXCZVKJNSH-RRKGBCIJSA-N
MW365.28 g/mol
LogP3.34
Rot. Bonds4

About (2S)-2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-3-methylbutan-1-ol

(2S)-2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-3-methylbutan-1-ol (PubChem CID 82689643) has the molecular formula C13H20INOS and a molecular weight of 365.28 g/mol. Its IUPAC name is (2S)-2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-3-methylbutan-1-ol
PubChem CID82689643
Molecular FormulaC13H20INOS
Molecular Weight365.28 g/mol
Exact Mass365.03
IUPAC Name(2S)-2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-3-methylbutan-1-ol
SMILESCC(C)[C@@H](CO)NC1CCCc2sc(I)cc21
InChIInChI=1S/C13H20INOS/c1-8(2)11(7-16)15-10-4-3-5-12-9(10)6-13(14)17-12/h6,8,10-11,15-16H,3-5,7H2,1-2H3/t10?,11-/m1/s1
InChIKeyCAXZQXCZVKJNSH-RRKGBCIJSA-N
XLogP3.34
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.28
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (2S)-2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-3-methylbutan-1-ol with MolForge

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Related Compounds

N-[(1S)-1-cyclopentylethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82696534
2-iodo-N-(4-methylpentan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686173
N-(1-cyclopropylpropan-2-yl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690638
methyl (2S)-2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-3-methylbutanoate
CID 82687058
2-ethyl-2-[[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]butan-1-ol
CID 106250834
N-[(1R)-1-(furan-2-yl)ethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82695600
2-chloro-N-(2-methylpentan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82689748
N-ethyl-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687105
2-iodo-N-[1-(4-methylsulfanylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687262
N-[1-(2-fluorophenyl)ethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690093
N-[1-(3-bromophenyl)ethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687055
2-iodo-N-[1-(1H-pyrazol-4-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 106209184

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-3-methylbutan-1-ol?
The IUPAC name of (2S)-2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-3-methylbutan-1-ol (CID 82689643) is (2S)-2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-3-methylbutan-1-ol.
What is the SMILES notation for (2S)-2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-3-methylbutan-1-ol?
The canonical SMILES for (2S)-2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-3-methylbutan-1-ol is CC(C)[C@@H](CO)NC1CCCc2sc(I)cc21.
What is the InChIKey of (2S)-2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-3-methylbutan-1-ol?
The InChIKey is CAXZQXCZVKJNSH-RRKGBCIJSA-N. The full InChI is InChI=1S/C13H20INOS/c1-8(2)11(7-16)15-10-4-3-5-12-9(10)6-13(14)17-12/h6,8,10-11,15-16H,3-5,7H2,1-2H3/t10?,11-/m1/s1.
What are the key properties of (2S)-2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-3-methylbutan-1-ol?
(2S)-2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-3-methylbutan-1-ol has a molecular weight of 365.28 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-3-methylbutan-1-ol is sourced from PubChem (CID 82689643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).