(3S)-4-methylsulfanyl-3-[[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]butan-1-ol

C13H21NO2S — CID 99837606

IUPAC(3S)-4-methylsulfanyl-3-[[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]butan-1-ol
SMILESCSC[C@H](CCO)N[C@@H]1CCCc2occc21
InChIInChI=1S/C13H21NO2S/c1-17-9-10(5-7-15)14-12-3-2-4-13-11(12)6-8-16-13/h6,8,10,12,14-15H,2-5,7,9H2,1H3/t10-,12+/m0/s1
InChIKeyHWTZHJQZTVEYAK-CMPLNLGQSA-N
MW255.38 g/mol
LogP2.36
Rot. Bonds6

About (3S)-4-methylsulfanyl-3-[[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]butan-1-ol

(3S)-4-methylsulfanyl-3-[[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]butan-1-ol (PubChem CID 99837606) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is (3S)-4-methylsulfanyl-3-[[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]butan-1-ol.

Molecular Properties

Compound Name(3S)-4-methylsulfanyl-3-[[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]butan-1-ol
PubChem CID99837606
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name(3S)-4-methylsulfanyl-3-[[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]butan-1-ol
SMILESCSC[C@H](CCO)N[C@@H]1CCCc2occc21
InChIInChI=1S/C13H21NO2S/c1-17-9-10(5-7-15)14-12-3-2-4-13-11(12)6-8-16-13/h6,8,10,12,14-15H,2-5,7,9H2,1H3/t10-,12+/m0/s1
InChIKeyHWTZHJQZTVEYAK-CMPLNLGQSA-N
XLogP2.36
TPSA45.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-4-methylsulfanyl-3-[[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]butan-1-ol with MolForge

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Related Compounds

N-heptan-2-yl-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 43094167
N-(2-methylpropoxy)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 82712185
N-(3,3-dimethylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 104827925
N-(3-methylbutyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 43208271
1-N,1-N,3-trimethyl-2-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)butane-1,2-diamine
CID 113315175
N-(1-ethoxypropan-2-yl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 81297542
N-(2,2-difluoroethyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 115466646
N-[1-(furan-2-yl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 43208303
N-[1-(1-methylcyclopropyl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 43173501
N-(5-methylsulfanylpentyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 107094031
N-(1-phenylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 78923408
N-[(1S)-1-(4-methylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 115466604

Frequently Asked Questions

What is the IUPAC name of (3S)-4-methylsulfanyl-3-[[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]butan-1-ol?
The IUPAC name of (3S)-4-methylsulfanyl-3-[[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]butan-1-ol (CID 99837606) is (3S)-4-methylsulfanyl-3-[[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]butan-1-ol.
What is the SMILES notation for (3S)-4-methylsulfanyl-3-[[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]butan-1-ol?
The canonical SMILES for (3S)-4-methylsulfanyl-3-[[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]butan-1-ol is CSC[C@H](CCO)N[C@@H]1CCCc2occc21.
What is the InChIKey of (3S)-4-methylsulfanyl-3-[[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]butan-1-ol?
The InChIKey is HWTZHJQZTVEYAK-CMPLNLGQSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-17-9-10(5-7-15)14-12-3-2-4-13-11(12)6-8-16-13/h6,8,10,12,14-15H,2-5,7,9H2,1H3/t10-,12+/m0/s1.
What are the key properties of (3S)-4-methylsulfanyl-3-[[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]butan-1-ol?
(3S)-4-methylsulfanyl-3-[[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]butan-1-ol has a molecular weight of 255.38 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-methylsulfanyl-3-[[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]butan-1-ol is sourced from PubChem (CID 99837606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).