2-[(2-chloro-9H-xanthen-9-yl)sulfanyl]-N,N-dimethylethanamine;hydrochloride

C17H19Cl2NOS — CID 12734140

IUPAC2-[(2-chloro-9H-xanthen-9-yl)sulfanyl]-N,N-dimethylethanamine;hydrochloride
SMILESCN(C)CCSC1c2ccccc2Oc2ccc(Cl)cc21.Cl
InChIInChI=1S/C17H18ClNOS.ClH/c1-19(2)9-10-21-17-13-5-3-4-6-15(13)20-16-8-7-12(18)11-14(16)17;/h3-8,11,17H,9-10H2,1-2H3;1H
InChIKeyCNVREZBRQYPWHC-UHFFFAOYSA-N
MW356.32 g/mol
LogP5.25
Rot. Bonds4

About 2-[(2-chloro-9H-xanthen-9-yl)sulfanyl]-N,N-dimethylethanamine;hydrochloride

2-[(2-chloro-9H-xanthen-9-yl)sulfanyl]-N,N-dimethylethanamine;hydrochloride (PubChem CID 12734140) has the molecular formula C17H19Cl2NOS and a molecular weight of 356.32 g/mol. Its IUPAC name is 2-[(2-chloro-9H-xanthen-9-yl)sulfanyl]-N,N-dimethylethanamine;hydrochloride.

Molecular Properties

Compound Name2-[(2-chloro-9H-xanthen-9-yl)sulfanyl]-N,N-dimethylethanamine;hydrochloride
PubChem CID12734140
Molecular FormulaC17H19Cl2NOS
Molecular Weight356.32 g/mol
Exact Mass355.06
IUPAC Name2-[(2-chloro-9H-xanthen-9-yl)sulfanyl]-N,N-dimethylethanamine;hydrochloride
SMILESCN(C)CCSC1c2ccccc2Oc2ccc(Cl)cc21.Cl
InChIInChI=1S/C17H18ClNOS.ClH/c1-19(2)9-10-21-17-13-5-3-4-6-15(13)20-16-8-7-12(18)11-14(16)17;/h3-8,11,17H,9-10H2,1-2H3;1H
InChIKeyCNVREZBRQYPWHC-UHFFFAOYSA-N
XLogP5.25
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.32
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-9H-xanthen-9-yl)sulfanyl]-N,N-dimethylethanamine;hydrochloride?
The IUPAC name of 2-[(2-chloro-9H-xanthen-9-yl)sulfanyl]-N,N-dimethylethanamine;hydrochloride (CID 12734140) is 2-[(2-chloro-9H-xanthen-9-yl)sulfanyl]-N,N-dimethylethanamine;hydrochloride.
What is the SMILES notation for 2-[(2-chloro-9H-xanthen-9-yl)sulfanyl]-N,N-dimethylethanamine;hydrochloride?
The canonical SMILES for 2-[(2-chloro-9H-xanthen-9-yl)sulfanyl]-N,N-dimethylethanamine;hydrochloride is CN(C)CCSC1c2ccccc2Oc2ccc(Cl)cc21.Cl.
What is the InChIKey of 2-[(2-chloro-9H-xanthen-9-yl)sulfanyl]-N,N-dimethylethanamine;hydrochloride?
The InChIKey is CNVREZBRQYPWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNOS.ClH/c1-19(2)9-10-21-17-13-5-3-4-6-15(13)20-16-8-7-12(18)11-14(16)17;/h3-8,11,17H,9-10H2,1-2H3;1H.
What are the key properties of 2-[(2-chloro-9H-xanthen-9-yl)sulfanyl]-N,N-dimethylethanamine;hydrochloride?
2-[(2-chloro-9H-xanthen-9-yl)sulfanyl]-N,N-dimethylethanamine;hydrochloride has a molecular weight of 356.32 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 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]-N,N-dimethylethanamine;hydrochloride is sourced from PubChem (CID 12734140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).