3-[[5-(ethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]sulfanyl]propan-1-ol

C16H25NOS — CID 66128577

IUPAC3-[[5-(ethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]sulfanyl]propan-1-ol
SMILESCCNC1c2ccccc2CCCC1SCCCO
InChIInChI=1S/C16H25NOS/c1-2-17-16-14-9-4-3-7-13(14)8-5-10-15(16)19-12-6-11-18/h3-4,7,9,15-18H,2,5-6,8,10-12H2,1H3
InChIKeyZYLGKGYYGQGPCN-UHFFFAOYSA-N
MW279.45 g/mol
LogP3.16
Rot. Bonds6

About 3-[[5-(ethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]sulfanyl]propan-1-ol

3-[[5-(ethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]sulfanyl]propan-1-ol (PubChem CID 66128577) has the molecular formula C16H25NOS and a molecular weight of 279.45 g/mol. Its IUPAC name is 3-[[5-(ethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]sulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[[5-(ethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]sulfanyl]propan-1-ol
PubChem CID66128577
Molecular FormulaC16H25NOS
Molecular Weight279.45 g/mol
Exact Mass279.17
IUPAC Name3-[[5-(ethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]sulfanyl]propan-1-ol
SMILESCCNC1c2ccccc2CCCC1SCCCO
InChIInChI=1S/C16H25NOS/c1-2-17-16-14-9-4-3-7-13(14)8-5-10-15(16)19-12-6-11-18/h3-4,7,9,15-18H,2,5-6,8,10-12H2,1H3
InChIKeyZYLGKGYYGQGPCN-UHFFFAOYSA-N
XLogP3.16
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[[5-(ethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]sulfanyl]propan-1-ol with MolForge

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Related Compounds

3-[[1-(propylamino)-2,3-dihydro-1H-inden-2-yl]sulfanyl]propan-1-ol
CID 66128150
N-ethyl-2-methylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 64626278
3-[[1-(ethylamino)-1,2,3,4-tetrahydronaphthalen-2-yl]sulfanyl]butan-1-ol
CID 66136675
6-butyl-N-ethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 63403512
5-N-ethyl-6-N,6-N-dipropyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5,6-diamine
CID 63466737
3-[[4-methyl-1-(propylamino)-1,2,3,4-tetrahydronaphthalen-2-yl]sulfanyl]propan-1-ol
CID 115420616
N-ethyl-6-(2-methylpentyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 63403421
5-N-ethyl-6-N-methyl-6-N-(3-methylbutan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5,6-diamine
CID 63469910
N-ethyl-6-(oxan-4-ylmethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 62385719
5-N-ethyl-6-N-methyl-6-N-(2-methylbutan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5,6-diamine
CID 63983993
6-ethylsulfanyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 64614223
N-ethyl-6-(3-methoxy-3-methylbutyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 103034577

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(ethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]sulfanyl]propan-1-ol?
The IUPAC name of 3-[[5-(ethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]sulfanyl]propan-1-ol (CID 66128577) is 3-[[5-(ethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]sulfanyl]propan-1-ol.
What is the SMILES notation for 3-[[5-(ethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]sulfanyl]propan-1-ol?
The canonical SMILES for 3-[[5-(ethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]sulfanyl]propan-1-ol is CCNC1c2ccccc2CCCC1SCCCO.
What is the InChIKey of 3-[[5-(ethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]sulfanyl]propan-1-ol?
The InChIKey is ZYLGKGYYGQGPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NOS/c1-2-17-16-14-9-4-3-7-13(14)8-5-10-15(16)19-12-6-11-18/h3-4,7,9,15-18H,2,5-6,8,10-12H2,1H3.
What are the key properties of 3-[[5-(ethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]sulfanyl]propan-1-ol?
3-[[5-(ethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]sulfanyl]propan-1-ol has a molecular weight of 279.45 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(ethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]sulfanyl]propan-1-ol is sourced from PubChem (CID 66128577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).