(3E)-3-(2-chloro-10-oxothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine

C18H18ClNOS — CID 6441320

IUPAC(3E)-3-(2-chloro-10-oxothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
SMILESCN(C)CC/C=C1\c2ccccc2S(=O)c2ccc(Cl)cc21
InChIInChI=1S/C18H18ClNOS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)22(21)18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7+
InChIKeyFIRHWYHHSBEFJB-VGOFMYFVSA-N
MW331.87 g/mol
LogP4.20
Rot. Bonds3

About (3E)-3-(2-chloro-10-oxothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine

(3E)-3-(2-chloro-10-oxothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine (PubChem CID 6441320) has the molecular formula C18H18ClNOS and a molecular weight of 331.87 g/mol. Its IUPAC name is (3E)-3-(2-chloro-10-oxothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name(3E)-3-(2-chloro-10-oxothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
PubChem CID6441320
Molecular FormulaC18H18ClNOS
Molecular Weight331.87 g/mol
Exact Mass331.08
IUPAC Name(3E)-3-(2-chloro-10-oxothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
SMILESCN(C)CC/C=C1\c2ccccc2S(=O)c2ccc(Cl)cc21
InChIInChI=1S/C18H18ClNOS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)22(21)18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7+
InChIKeyFIRHWYHHSBEFJB-VGOFMYFVSA-N
XLogP4.20
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Chlorprothixene
CID 667467
Chlorprothixene Hydrochloride
CID 5282478
Chlorprothixene, (E)-
CID 667466
3-(2-Chloro-9H-thioxanthen-9-ylidene)-N,N-dimethyl-1-propanamine
CID 2729
trans-2-Chloro-9-(3-(dimethylamino)propylidene)thioxanthene, hydrochloride
CID 5702223
1-Propanamine, 3-(7-chloro-2,3-difluoro-9H-thioxanthen-9-ylidene)-N,N-dimethyl-, hydrochloride
CID 6446728
1-Propanamine, 3-(2-chloro-6-fluoro-9H-thioxanthen-9-ylidene)-N,N-dimethyl-, hydrochloride, (Z)-
CID 6446777
1-Propanamine, 3-(2-chloro-3-fluoro-9H-thioxanthen-9-ylidene)-N,N-dimethyl-, hydrochloride
CID 6446974
N-[3-(2-chloro-7-fluoro-9H-thioxanthen-9-ylidene)propyl]-N,N-dimethylamine
CID 20840395
1-Propanamine, 3-(2-chloro-3,6-difluoro-9H-thioxanthen-9-ylidene)-N,N-dimethyl-, hydrochloride
CID 6446975
(Z)-3-(2-chloro-9H-thioxanthen-9-ylidene)-N-methylpropan-1-amine
CID 92029501
Chloroprothixene sulfoxide
CID 6439690

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(2-chloro-10-oxothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine?
The IUPAC name of (3E)-3-(2-chloro-10-oxothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine (CID 6441320) is (3E)-3-(2-chloro-10-oxothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine.
What is the SMILES notation for (3E)-3-(2-chloro-10-oxothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine?
The canonical SMILES for (3E)-3-(2-chloro-10-oxothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine is CN(C)CC/C=C1\c2ccccc2S(=O)c2ccc(Cl)cc21.
What is the InChIKey of (3E)-3-(2-chloro-10-oxothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine?
The InChIKey is FIRHWYHHSBEFJB-VGOFMYFVSA-N. The full InChI is InChI=1S/C18H18ClNOS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)22(21)18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7+.
What are the key properties of (3E)-3-(2-chloro-10-oxothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine?
(3E)-3-(2-chloro-10-oxothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine has a molecular weight of 331.87 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(2-chloro-10-oxothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 6441320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).