3-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)sulfanyl]butan-2-ol

C15H23NOS — CID 107772612

IUPAC3-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)sulfanyl]butan-2-ol
SMILESCC(O)C(C)SC1CCCc2ccccc2C1N
InChIInChI=1S/C15H23NOS/c1-10(17)11(2)18-14-9-5-7-12-6-3-4-8-13(12)15(14)16/h3-4,6,8,10-11,14-15,17H,5,7,9,16H2,1-2H3
InChIKeyWEOIKAPIUSXTOO-UHFFFAOYSA-N
MW265.42 g/mol
LogP2.89
Rot. Bonds3

About 3-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)sulfanyl]butan-2-ol

3-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)sulfanyl]butan-2-ol (PubChem CID 107772612) has the molecular formula C15H23NOS and a molecular weight of 265.42 g/mol. Its IUPAC name is 3-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)sulfanyl]butan-2-ol.

Molecular Properties

Compound Name3-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)sulfanyl]butan-2-ol
PubChem CID107772612
Molecular FormulaC15H23NOS
Molecular Weight265.42 g/mol
Exact Mass265.15
IUPAC Name3-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)sulfanyl]butan-2-ol
SMILESCC(O)C(C)SC1CCCc2ccccc2C1N
InChIInChI=1S/C15H23NOS/c1-10(17)11(2)18-14-9-5-7-12-6-3-4-8-13(12)15(14)16/h3-4,6,8,10-11,14-15,17H,5,7,9,16H2,1-2H3
InChIKeyWEOIKAPIUSXTOO-UHFFFAOYSA-N
XLogP2.89
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.42
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)sulfanyl]butan-2-ol with MolForge

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Related Compounds

6-ethylsulfanyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 64614223
5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-ol
CID 13125681
2-propan-2-ylsulfanyl-2,3-dihydro-1H-inden-1-amine
CID 64633837
6-(1-methylpyrazol-4-yl)sulfanyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 64628164
1-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanol
CID 63247593
6-(2,5-difluorophenyl)sulfanyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 64647907
6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 64626125
3-[(1-amino-2,3-dihydro-1H-inden-2-yl)sulfanyl]butan-1-ol
CID 66135764
(1R,2S)-1-amino-1,2,3,4-tetrahydronaphthalen-2-ol;hydrochloride
CID 172885282
6-N-butan-2-yl-6-N-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5,6-diamine
CID 43272852
2-amino-1-(1,2,3,4-tetrahydronaphthalen-1-yl)propan-1-one
CID 71326492
ethane;1-propan-2-yl-1,2,3,4-tetrahydronaphthalene
CID 144539733

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)sulfanyl]butan-2-ol?
The IUPAC name of 3-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)sulfanyl]butan-2-ol (CID 107772612) is 3-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)sulfanyl]butan-2-ol.
What is the SMILES notation for 3-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)sulfanyl]butan-2-ol?
The canonical SMILES for 3-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)sulfanyl]butan-2-ol is CC(O)C(C)SC1CCCc2ccccc2C1N.
What is the InChIKey of 3-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)sulfanyl]butan-2-ol?
The InChIKey is WEOIKAPIUSXTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NOS/c1-10(17)11(2)18-14-9-5-7-12-6-3-4-8-13(12)15(14)16/h3-4,6,8,10-11,14-15,17H,5,7,9,16H2,1-2H3.
What are the key properties of 3-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)sulfanyl]butan-2-ol?
3-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)sulfanyl]butan-2-ol has a molecular weight of 265.42 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)sulfanyl]butan-2-ol is sourced from PubChem (CID 107772612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).