(9E)-7-chloro-9-[3-(dimethylamino)propylidene]thioxanthen-2-ol

C18H18ClNOS — CID 826540

IUPAC(9E)-7-chloro-9-[3-(dimethylamino)propylidene]thioxanthen-2-ol
SMILESCN(C)CC/C=C1\c2cc(O)ccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C18H18ClNOS/c1-20(2)9-3-4-14-15-10-12(19)5-7-17(15)22-18-8-6-13(21)11-16(14)18/h4-8,10-11,21H,3,9H2,1-2H3/b14-4-
InChIKeyABKZMYZDVYTHFV-CPSFFCFKSA-N
MW331.87 g/mol
LogP4.89
Rot. Bonds3

About (9E)-7-chloro-9-[3-(dimethylamino)propylidene]thioxanthen-2-ol

(9E)-7-chloro-9-[3-(dimethylamino)propylidene]thioxanthen-2-ol (PubChem CID 826540) has the molecular formula C18H18ClNOS and a molecular weight of 331.87 g/mol. Its IUPAC name is (9E)-7-chloro-9-[3-(dimethylamino)propylidene]thioxanthen-2-ol.

Molecular Properties

Compound Name(9E)-7-chloro-9-[3-(dimethylamino)propylidene]thioxanthen-2-ol
PubChem CID826540
Molecular FormulaC18H18ClNOS
Molecular Weight331.87 g/mol
Exact Mass331.08
IUPAC Name(9E)-7-chloro-9-[3-(dimethylamino)propylidene]thioxanthen-2-ol
SMILESCN(C)CC/C=C1\c2cc(O)ccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C18H18ClNOS/c1-20(2)9-3-4-14-15-10-12(19)5-7-17(15)22-18-8-6-13(21)11-16(14)18/h4-8,10-11,21H,3,9H2,1-2H3/b14-4-
InChIKeyABKZMYZDVYTHFV-CPSFFCFKSA-N
XLogP4.89
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_B(8)', 'substructure': 'N/A'}

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Related Compounds

(E)-but-2-enedioic acid;(9Z)-7-chloro-9-[3-(dimethylamino)propylidene]thioxanthen-2-ol
CID 50990471
(3Z)-3-(2-chloro-6-fluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine chloride
CID 53351519
(3Z)-3-(2-chloro-6-methoxythioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
CID 1229965
3-(2-chlorothioxanthen-9-ylidene)-N,N-bis(trideuteriomethyl)propan-1-amine;hydrochloride
CID 131707614
(3E)-3-(2-chlorothioxanthen-9-ylidene)-N,N-diethylpropan-1-amine;hydrochloride
CID 6504516
2-[3-(dimethylamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-5-ol
CID 57376953
but-2-enedioic acid;2-chloro-9-[3-(dimethylamino)propylidene]thioxanthen-4-ol
CID 3060041
(3E)-3-(2-chloro-3,6-difluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine chloride
CID 53351401
(3E)-N,N-dimethyl-3-(2-propan-2-ylthioxanthen-9-ylidene)propan-1-amine
CID 6444709
(3E)-3-(2-chloro-10-oxothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
CID 6441320
N,N-dimethyl-3-(2-methylsulfanylthioxanthen-9-ylidene)propan-1-amine
CID 172742944
(3Z)-3-(2-chloro-10,10-dimethylanthracen-9-ylidene)-N,N-dimethylpropan-1-amine
CID 6068334

Frequently Asked Questions

What is the IUPAC name of (9E)-7-chloro-9-[3-(dimethylamino)propylidene]thioxanthen-2-ol?
The IUPAC name of (9E)-7-chloro-9-[3-(dimethylamino)propylidene]thioxanthen-2-ol (CID 826540) is (9E)-7-chloro-9-[3-(dimethylamino)propylidene]thioxanthen-2-ol.
What is the SMILES notation for (9E)-7-chloro-9-[3-(dimethylamino)propylidene]thioxanthen-2-ol?
The canonical SMILES for (9E)-7-chloro-9-[3-(dimethylamino)propylidene]thioxanthen-2-ol is CN(C)CC/C=C1\c2cc(O)ccc2Sc2ccc(Cl)cc21.
What is the InChIKey of (9E)-7-chloro-9-[3-(dimethylamino)propylidene]thioxanthen-2-ol?
The InChIKey is ABKZMYZDVYTHFV-CPSFFCFKSA-N. The full InChI is InChI=1S/C18H18ClNOS/c1-20(2)9-3-4-14-15-10-12(19)5-7-17(15)22-18-8-6-13(21)11-16(14)18/h4-8,10-11,21H,3,9H2,1-2H3/b14-4-.
What are the key properties of (9E)-7-chloro-9-[3-(dimethylamino)propylidene]thioxanthen-2-ol?
(9E)-7-chloro-9-[3-(dimethylamino)propylidene]thioxanthen-2-ol has a molecular weight of 331.87 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-7-chloro-9-[3-(dimethylamino)propylidene]thioxanthen-2-ol is sourced from PubChem (CID 826540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).