3-[(4-chloro-9H-xanthen-9-yl)sulfanyl]propan-1-amine;hydrochloride

C16H17Cl2NOS — CID 12734132

IUPAC3-[(4-chloro-9H-xanthen-9-yl)sulfanyl]propan-1-amine;hydrochloride
SMILESCl.NCCCSC1c2ccccc2Oc2c(Cl)cccc21
InChIInChI=1S/C16H16ClNOS.ClH/c17-13-7-3-6-12-15(13)19-14-8-2-1-5-11(14)16(12)20-10-4-9-18;/h1-3,5-8,16H,4,9-10,18H2;1H
InChIKeyLIBDHGFGWNVFPV-UHFFFAOYSA-N
MW342.29 g/mol
LogP5.04
Rot. Bonds4

About 3-[(4-chloro-9H-xanthen-9-yl)sulfanyl]propan-1-amine;hydrochloride

3-[(4-chloro-9H-xanthen-9-yl)sulfanyl]propan-1-amine;hydrochloride (PubChem CID 12734132) has the molecular formula C16H17Cl2NOS and a molecular weight of 342.29 g/mol. Its IUPAC name is 3-[(4-chloro-9H-xanthen-9-yl)sulfanyl]propan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-[(4-chloro-9H-xanthen-9-yl)sulfanyl]propan-1-amine;hydrochloride
PubChem CID12734132
Molecular FormulaC16H17Cl2NOS
Molecular Weight342.29 g/mol
Exact Mass341.04
IUPAC Name3-[(4-chloro-9H-xanthen-9-yl)sulfanyl]propan-1-amine;hydrochloride
SMILESCl.NCCCSC1c2ccccc2Oc2c(Cl)cccc21
InChIInChI=1S/C16H16ClNOS.ClH/c17-13-7-3-6-12-15(13)19-14-8-2-1-5-11(14)16(12)20-10-4-9-18;/h1-3,5-8,16H,4,9-10,18H2;1H
InChIKeyLIBDHGFGWNVFPV-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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Related Compounds

((3S,4S)-4-(2-chlorophenoxy)isothiochroman-3-yl)-N-methylmethanamine
CID 44587469
2-(4-Butoxy-3-chloro-benzylsulfanyl)-ethylamine
CID 6456545
2-(3-chlorobenzo[b][1]benzoxepin-5-yl)sulfanyl-N-methylethanamine
CID 12614479
2-[(3-chloro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]-N-methylethanamine
CID 14476088
2-[(4-Butoxy-3-chlorobenzyl)sulfanyl]ethanamine
CID 1593700
2-(9H-xanthen-9-ylsulfanyl)ethanamine;hydrochloride
CID 12734122
2-[(2-chloro-9H-xanthen-9-yl)sulfanyl]ethanamine;hydrochloride
CID 12734124
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-methyl-9H-xanthen-9-yl)sulfanyl]propan-1-amine;hydrochloride
CID 12734136
2-[(2-chloro-9H-xanthen-9-yl)sulfanyl]-N,N-dimethylethanamine;hydrochloride
CID 12734140

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-9H-xanthen-9-yl)sulfanyl]propan-1-amine;hydrochloride?
The IUPAC name of 3-[(4-chloro-9H-xanthen-9-yl)sulfanyl]propan-1-amine;hydrochloride (CID 12734132) is 3-[(4-chloro-9H-xanthen-9-yl)sulfanyl]propan-1-amine;hydrochloride.
What is the SMILES notation for 3-[(4-chloro-9H-xanthen-9-yl)sulfanyl]propan-1-amine;hydrochloride?
The canonical SMILES for 3-[(4-chloro-9H-xanthen-9-yl)sulfanyl]propan-1-amine;hydrochloride is Cl.NCCCSC1c2ccccc2Oc2c(Cl)cccc21.
What is the InChIKey of 3-[(4-chloro-9H-xanthen-9-yl)sulfanyl]propan-1-amine;hydrochloride?
The InChIKey is LIBDHGFGWNVFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNOS.ClH/c17-13-7-3-6-12-15(13)19-14-8-2-1-5-11(14)16(12)20-10-4-9-18;/h1-3,5-8,16H,4,9-10,18H2;1H.
What are the key properties of 3-[(4-chloro-9H-xanthen-9-yl)sulfanyl]propan-1-amine;hydrochloride?
3-[(4-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-[(4-chloro-9H-xanthen-9-yl)sulfanyl]propan-1-amine;hydrochloride is sourced from PubChem (CID 12734132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).