3-(9H-xanthen-9-ylsulfanyl)propan-1-amine;hydrochloride

C16H18ClNOS — CID 12734126

IUPAC3-(9H-xanthen-9-ylsulfanyl)propan-1-amine;hydrochloride
SMILESCl.NCCCSC1c2ccccc2Oc2ccccc21
InChIInChI=1S/C16H17NOS.ClH/c17-10-5-11-19-16-12-6-1-3-8-14(12)18-15-9-4-2-7-13(15)16;/h1-4,6-9,16H,5,10-11,17H2;1H
InChIKeyMDCGLIKUISZNJP-UHFFFAOYSA-N
MW307.85 g/mol
LogP4.39
Rot. Bonds4

About 3-(9H-xanthen-9-ylsulfanyl)propan-1-amine;hydrochloride

3-(9H-xanthen-9-ylsulfanyl)propan-1-amine;hydrochloride (PubChem CID 12734126) has the molecular formula C16H18ClNOS and a molecular weight of 307.85 g/mol. Its IUPAC name is 3-(9H-xanthen-9-ylsulfanyl)propan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-(9H-xanthen-9-ylsulfanyl)propan-1-amine;hydrochloride
PubChem CID12734126
Molecular FormulaC16H18ClNOS
Molecular Weight307.85 g/mol
Exact Mass307.08
IUPAC Name3-(9H-xanthen-9-ylsulfanyl)propan-1-amine;hydrochloride
SMILESCl.NCCCSC1c2ccccc2Oc2ccccc21
InChIInChI=1S/C16H17NOS.ClH/c17-10-5-11-19-16-12-6-1-3-8-14(12)18-15-9-4-2-7-13(15)16;/h1-4,6-9,16H,5,10-11,17H2;1H
InChIKeyMDCGLIKUISZNJP-UHFFFAOYSA-N
XLogP4.39
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.85
LogP ≤ 54.39
H-Bond Donors ≤ 51
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-(9H-xanthen-9-ylsulfanyl)propan-1-amine;hydrochloride?
The IUPAC name of 3-(9H-xanthen-9-ylsulfanyl)propan-1-amine;hydrochloride (CID 12734126) is 3-(9H-xanthen-9-ylsulfanyl)propan-1-amine;hydrochloride.
What is the SMILES notation for 3-(9H-xanthen-9-ylsulfanyl)propan-1-amine;hydrochloride?
The canonical SMILES for 3-(9H-xanthen-9-ylsulfanyl)propan-1-amine;hydrochloride is Cl.NCCCSC1c2ccccc2Oc2ccccc21.
What is the InChIKey of 3-(9H-xanthen-9-ylsulfanyl)propan-1-amine;hydrochloride?
The InChIKey is MDCGLIKUISZNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NOS.ClH/c17-10-5-11-19-16-12-6-1-3-8-14(12)18-15-9-4-2-7-13(15)16;/h1-4,6-9,16H,5,10-11,17H2;1H.
What are the key properties of 3-(9H-xanthen-9-ylsulfanyl)propan-1-amine;hydrochloride?
3-(9H-xanthen-9-ylsulfanyl)propan-1-amine;hydrochloride has a molecular weight of 307.85 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9H-xanthen-9-ylsulfanyl)propan-1-amine;hydrochloride is sourced from PubChem (CID 12734126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).