3-[(2-methyl-9H-xanthen-9-yl)sulfanyl]propan-1-amine;hydrochloride

C17H20ClNOS — CID 12734134

IUPAC3-[(2-methyl-9H-xanthen-9-yl)sulfanyl]propan-1-amine;hydrochloride
SMILESCc1ccc2c(c1)C(SCCCN)c1ccccc1O2.Cl
InChIInChI=1S/C17H19NOS.ClH/c1-12-7-8-16-14(11-12)17(20-10-4-9-18)13-5-2-3-6-15(13)19-16;/h2-3,5-8,11,17H,4,9-10,18H2,1H3;1H
InChIKeyVEZFFIKAGWMPDB-UHFFFAOYSA-N
MW321.87 g/mol
LogP4.69
Rot. Bonds4

About 3-[(2-methyl-9H-xanthen-9-yl)sulfanyl]propan-1-amine;hydrochloride

3-[(2-methyl-9H-xanthen-9-yl)sulfanyl]propan-1-amine;hydrochloride (PubChem CID 12734134) has the molecular formula C17H20ClNOS and a molecular weight of 321.87 g/mol. Its IUPAC name is 3-[(2-methyl-9H-xanthen-9-yl)sulfanyl]propan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-[(2-methyl-9H-xanthen-9-yl)sulfanyl]propan-1-amine;hydrochloride
PubChem CID12734134
Molecular FormulaC17H20ClNOS
Molecular Weight321.87 g/mol
Exact Mass321.10
IUPAC Name3-[(2-methyl-9H-xanthen-9-yl)sulfanyl]propan-1-amine;hydrochloride
SMILESCc1ccc2c(c1)C(SCCCN)c1ccccc1O2.Cl
InChIInChI=1S/C17H19NOS.ClH/c1-12-7-8-16-14(11-12)17(20-10-4-9-18)13-5-2-3-6-15(13)19-16;/h2-3,5-8,11,17H,4,9-10,18H2,1H3;1H
InChIKeyVEZFFIKAGWMPDB-UHFFFAOYSA-N
XLogP4.69
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.87
LogP ≤ 54.69
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-[(2-methyl-9H-xanthen-9-yl)sulfanyl]propan-1-amine;hydrochloride?
The IUPAC name of 3-[(2-methyl-9H-xanthen-9-yl)sulfanyl]propan-1-amine;hydrochloride (CID 12734134) is 3-[(2-methyl-9H-xanthen-9-yl)sulfanyl]propan-1-amine;hydrochloride.
What is the SMILES notation for 3-[(2-methyl-9H-xanthen-9-yl)sulfanyl]propan-1-amine;hydrochloride?
The canonical SMILES for 3-[(2-methyl-9H-xanthen-9-yl)sulfanyl]propan-1-amine;hydrochloride is Cc1ccc2c(c1)C(SCCCN)c1ccccc1O2.Cl.
What is the InChIKey of 3-[(2-methyl-9H-xanthen-9-yl)sulfanyl]propan-1-amine;hydrochloride?
The InChIKey is VEZFFIKAGWMPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NOS.ClH/c1-12-7-8-16-14(11-12)17(20-10-4-9-18)13-5-2-3-6-15(13)19-16;/h2-3,5-8,11,17H,4,9-10,18H2,1H3;1H.
What are the key properties of 3-[(2-methyl-9H-xanthen-9-yl)sulfanyl]propan-1-amine;hydrochloride?
3-[(2-methyl-9H-xanthen-9-yl)sulfanyl]propan-1-amine;hydrochloride has a molecular weight of 321.87 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-9H-xanthen-9-yl)sulfanyl]propan-1-amine;hydrochloride is sourced from PubChem (CID 12734134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).