3-[2-(9H-fluoren-9-ylamino)ethylsulfanyl]propan-1-ol

C18H21NOS — CID 103950773

IUPAC3-[2-(9H-fluoren-9-ylamino)ethylsulfanyl]propan-1-ol
SMILESOCCCSCCNC1c2ccccc2-c2ccccc21
InChIInChI=1S/C18H21NOS/c20-11-5-12-21-13-10-19-18-16-8-3-1-6-14(16)15-7-2-4-9-17(15)18/h1-4,6-9,18-20H,5,10-13H2
InChIKeyXBBHWDQITLVJDH-UHFFFAOYSA-N
MW299.44 g/mol
LogP3.46
Rot. Bonds7

About 3-[2-(9H-fluoren-9-ylamino)ethylsulfanyl]propan-1-ol

3-[2-(9H-fluoren-9-ylamino)ethylsulfanyl]propan-1-ol (PubChem CID 103950773) has the molecular formula C18H21NOS and a molecular weight of 299.44 g/mol. Its IUPAC name is 3-[2-(9H-fluoren-9-ylamino)ethylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-(9H-fluoren-9-ylamino)ethylsulfanyl]propan-1-ol
PubChem CID103950773
Molecular FormulaC18H21NOS
Molecular Weight299.44 g/mol
Exact Mass299.13
IUPAC Name3-[2-(9H-fluoren-9-ylamino)ethylsulfanyl]propan-1-ol
SMILESOCCCSCCNC1c2ccccc2-c2ccccc21
InChIInChI=1S/C18H21NOS/c20-11-5-12-21-13-10-19-18-16-8-3-1-6-14(16)15-7-2-4-9-17(15)18/h1-4,6-9,18-20H,5,10-13H2
InChIKeyXBBHWDQITLVJDH-UHFFFAOYSA-N
XLogP3.46
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(9H-fluoren-9-ylamino)ethylsulfanyl]propan-1-ol?
The IUPAC name of 3-[2-(9H-fluoren-9-ylamino)ethylsulfanyl]propan-1-ol (CID 103950773) is 3-[2-(9H-fluoren-9-ylamino)ethylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[2-(9H-fluoren-9-ylamino)ethylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[2-(9H-fluoren-9-ylamino)ethylsulfanyl]propan-1-ol is OCCCSCCNC1c2ccccc2-c2ccccc21.
What is the InChIKey of 3-[2-(9H-fluoren-9-ylamino)ethylsulfanyl]propan-1-ol?
The InChIKey is XBBHWDQITLVJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NOS/c20-11-5-12-21-13-10-19-18-16-8-3-1-6-14(16)15-7-2-4-9-17(15)18/h1-4,6-9,18-20H,5,10-13H2.
What are the key properties of 3-[2-(9H-fluoren-9-ylamino)ethylsulfanyl]propan-1-ol?
3-[2-(9H-fluoren-9-ylamino)ethylsulfanyl]propan-1-ol has a molecular weight of 299.44 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(9H-fluoren-9-ylamino)ethylsulfanyl]propan-1-ol is sourced from PubChem (CID 103950773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).