3-(2-chloro-9H-thioxanthen-9-yl)-N,N-dimethylpropan-1-amine

C18H20ClNS — CID 3047976

IUPAC3-(2-chloro-9H-thioxanthen-9-yl)-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCC1c2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C18H20ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6,8-10,12,14H,5,7,11H2,1-2H3
InChIKeyNFAPJRVDUBTJLV-UHFFFAOYSA-N
MW317.89 g/mol
LogP5.28
Rot. Bonds4

About 3-(2-chloro-9H-thioxanthen-9-yl)-N,N-dimethylpropan-1-amine

3-(2-chloro-9H-thioxanthen-9-yl)-N,N-dimethylpropan-1-amine (PubChem CID 3047976) has the molecular formula C18H20ClNS and a molecular weight of 317.89 g/mol. Its IUPAC name is 3-(2-chloro-9H-thioxanthen-9-yl)-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-(2-chloro-9H-thioxanthen-9-yl)-N,N-dimethylpropan-1-amine
PubChem CID3047976
Molecular FormulaC18H20ClNS
Molecular Weight317.89 g/mol
Exact Mass317.10
IUPAC Name3-(2-chloro-9H-thioxanthen-9-yl)-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCC1c2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C18H20ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6,8-10,12,14H,5,7,11H2,1-2H3
InChIKeyNFAPJRVDUBTJLV-UHFFFAOYSA-N
XLogP5.28
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.89
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-9H-thioxanthen-9-yl)-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-(2-chloro-9H-thioxanthen-9-yl)-N,N-dimethylpropan-1-amine (CID 3047976) is 3-(2-chloro-9H-thioxanthen-9-yl)-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-(2-chloro-9H-thioxanthen-9-yl)-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-(2-chloro-9H-thioxanthen-9-yl)-N,N-dimethylpropan-1-amine is CN(C)CCCC1c2ccccc2Sc2ccc(Cl)cc21.
What is the InChIKey of 3-(2-chloro-9H-thioxanthen-9-yl)-N,N-dimethylpropan-1-amine?
The InChIKey is NFAPJRVDUBTJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6,8-10,12,14H,5,7,11H2,1-2H3.
What are the key properties of 3-(2-chloro-9H-thioxanthen-9-yl)-N,N-dimethylpropan-1-amine?
3-(2-chloro-9H-thioxanthen-9-yl)-N,N-dimethylpropan-1-amine has a molecular weight of 317.89 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-9H-thioxanthen-9-yl)-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 3047976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).