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

C16H17Cl2NOS — CID 12734130

IUPAC3-[(3-chloro-9H-xanthen-9-yl)sulfanyl]propan-1-amine;hydrochloride
SMILESCl.NCCCSC1c2ccccc2Oc2cc(Cl)ccc21
InChIInChI=1S/C16H16ClNOS.ClH/c17-11-6-7-13-15(10-11)19-14-5-2-1-4-12(14)16(13)20-9-3-8-18;/h1-2,4-7,10,16H,3,8-9,18H2;1H
InChIKeyYSXREWXETXIEJP-UHFFFAOYSA-N
MW342.29 g/mol
LogP5.04
Rot. Bonds4

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

3-[(3-chloro-9H-xanthen-9-yl)sulfanyl]propan-1-amine;hydrochloride (PubChem CID 12734130) has the molecular formula C16H17Cl2NOS and a molecular weight of 342.29 g/mol. Its IUPAC name is 3-[(3-chloro-9H-xanthen-9-yl)sulfanyl]propan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-[(3-chloro-9H-xanthen-9-yl)sulfanyl]propan-1-amine;hydrochloride
PubChem CID12734130
Molecular FormulaC16H17Cl2NOS
Molecular Weight342.29 g/mol
Exact Mass341.04
IUPAC Name3-[(3-chloro-9H-xanthen-9-yl)sulfanyl]propan-1-amine;hydrochloride
SMILESCl.NCCCSC1c2ccccc2Oc2cc(Cl)ccc21
InChIInChI=1S/C16H16ClNOS.ClH/c17-11-6-7-13-15(10-11)19-14-5-2-1-4-12(14)16(13)20-9-3-8-18;/h1-2,4-7,10,16H,3,8-9,18H2;1H
InChIKeyYSXREWXETXIEJP-UHFFFAOYSA-N
XLogP5.04
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.29
LogP ≤ 55.04
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-[(3-chloro-9H-xanthen-9-yl)sulfanyl]propan-1-amine;hydrochloride?
The IUPAC name of 3-[(3-chloro-9H-xanthen-9-yl)sulfanyl]propan-1-amine;hydrochloride (CID 12734130) is 3-[(3-chloro-9H-xanthen-9-yl)sulfanyl]propan-1-amine;hydrochloride.
What is the SMILES notation for 3-[(3-chloro-9H-xanthen-9-yl)sulfanyl]propan-1-amine;hydrochloride?
The canonical SMILES for 3-[(3-chloro-9H-xanthen-9-yl)sulfanyl]propan-1-amine;hydrochloride is Cl.NCCCSC1c2ccccc2Oc2cc(Cl)ccc21.
What is the InChIKey of 3-[(3-chloro-9H-xanthen-9-yl)sulfanyl]propan-1-amine;hydrochloride?
The InChIKey is YSXREWXETXIEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNOS.ClH/c17-11-6-7-13-15(10-11)19-14-5-2-1-4-12(14)16(13)20-9-3-8-18;/h1-2,4-7,10,16H,3,8-9,18H2;1H.
What are the key properties of 3-[(3-chloro-9H-xanthen-9-yl)sulfanyl]propan-1-amine;hydrochloride?
3-[(3-chloro-9H-xanthen-9-yl)sulfanyl]propan-1-amine;hydrochloride has a molecular weight of 342.29 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-9H-xanthen-9-yl)sulfanyl]propan-1-amine;hydrochloride is sourced from PubChem (CID 12734130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).