2-[(2-chloro-9H-xanthen-9-yl)sulfanyl]ethanamine;hydrochloride

C15H15Cl2NOS — CID 12734124

IUPAC2-[(2-chloro-9H-xanthen-9-yl)sulfanyl]ethanamine;hydrochloride
SMILESCl.NCCSC1c2ccccc2Oc2ccc(Cl)cc21
InChIInChI=1S/C15H14ClNOS.ClH/c16-10-5-6-14-12(9-10)15(19-8-7-17)11-3-1-2-4-13(11)18-14;/h1-6,9,15H,7-8,17H2;1H
InChIKeyMHSQFNOAEZNKGN-UHFFFAOYSA-N
MW328.26 g/mol
LogP4.65
Rot. Bonds3

About 2-[(2-chloro-9H-xanthen-9-yl)sulfanyl]ethanamine;hydrochloride

2-[(2-chloro-9H-xanthen-9-yl)sulfanyl]ethanamine;hydrochloride (PubChem CID 12734124) has the molecular formula C15H15Cl2NOS and a molecular weight of 328.26 g/mol. Its IUPAC name is 2-[(2-chloro-9H-xanthen-9-yl)sulfanyl]ethanamine;hydrochloride.

Molecular Properties

Compound Name2-[(2-chloro-9H-xanthen-9-yl)sulfanyl]ethanamine;hydrochloride
PubChem CID12734124
Molecular FormulaC15H15Cl2NOS
Molecular Weight328.26 g/mol
Exact Mass327.03
IUPAC Name2-[(2-chloro-9H-xanthen-9-yl)sulfanyl]ethanamine;hydrochloride
SMILESCl.NCCSC1c2ccccc2Oc2ccc(Cl)cc21
InChIInChI=1S/C15H14ClNOS.ClH/c16-10-5-6-14-12(9-10)15(19-8-7-17)11-3-1-2-4-13(11)18-14;/h1-6,9,15H,7-8,17H2;1H
InChIKeyMHSQFNOAEZNKGN-UHFFFAOYSA-N
XLogP4.65
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.26
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S,2S)-2-[5-chloro-2-(2-methylsulfanylethoxy)phenyl]cyclopropyl]methanamine;hydrochloride
CID 118733785
[(1R,2R)-2-[5-chloro-2-(2-methylsulfanylethoxy)phenyl]cyclopropyl]methanamine;hydrochloride
CID 118733783
2-(3-chlorobenzo[b][1]benzoxepin-5-yl)sulfanyl-N-methylethanamine
CID 12614479
2-(3-chlorobenzo[b][1]benzoxepin-5-yl)sulfanyl-N,N-dimethylethanamine
CID 14476080
2-[(3-chloro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]-N,N-diethylethanamine
CID 14476083
2-[(3-chloro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]-N-methylethanamine
CID 14476088
2-[(3-chloro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]-N,N-dimethylethanamine
CID 15096190
2-(9H-xanthen-9-ylsulfanyl)ethanamine;hydrochloride
CID 12734122
3-(9H-xanthen-9-ylsulfanyl)propan-1-amine;hydrochloride
CID 12734126
3-[(2-chloro-9H-xanthen-9-yl)sulfanyl]propan-1-amine;hydrochloride
CID 12734128
3-[(3-chloro-9H-xanthen-9-yl)sulfanyl]propan-1-amine;hydrochloride
CID 12734130
3-[(4-chloro-9H-xanthen-9-yl)sulfanyl]propan-1-amine;hydrochloride
CID 12734132

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-9H-xanthen-9-yl)sulfanyl]ethanamine;hydrochloride?
The IUPAC name of 2-[(2-chloro-9H-xanthen-9-yl)sulfanyl]ethanamine;hydrochloride (CID 12734124) is 2-[(2-chloro-9H-xanthen-9-yl)sulfanyl]ethanamine;hydrochloride.
What is the SMILES notation for 2-[(2-chloro-9H-xanthen-9-yl)sulfanyl]ethanamine;hydrochloride?
The canonical SMILES for 2-[(2-chloro-9H-xanthen-9-yl)sulfanyl]ethanamine;hydrochloride is Cl.NCCSC1c2ccccc2Oc2ccc(Cl)cc21.
What is the InChIKey of 2-[(2-chloro-9H-xanthen-9-yl)sulfanyl]ethanamine;hydrochloride?
The InChIKey is MHSQFNOAEZNKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNOS.ClH/c16-10-5-6-14-12(9-10)15(19-8-7-17)11-3-1-2-4-13(11)18-14;/h1-6,9,15H,7-8,17H2;1H.
What are the key properties of 2-[(2-chloro-9H-xanthen-9-yl)sulfanyl]ethanamine;hydrochloride?
2-[(2-chloro-9H-xanthen-9-yl)sulfanyl]ethanamine;hydrochloride has a molecular weight of 328.26 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-9H-xanthen-9-yl)sulfanyl]ethanamine;hydrochloride is sourced from PubChem (CID 12734124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).