(3E)-3-(2-chloro-3,6-difluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride

C18H17Cl2F2NS — CID 6446975

IUPAC(3E)-3-(2-chloro-3,6-difluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride
SMILESCN(C)CC/C=C1\c2ccc(F)cc2Sc2cc(F)c(Cl)cc21.Cl
InChIInChI=1S/C18H16ClF2NS.ClH/c1-22(2)7-3-4-12-13-6-5-11(20)8-17(13)23-18-10-16(21)15(19)9-14(12)18;/h4-6,8-10H,3,7H2,1-2H3;1H/b12-4+;
InChIKeyUXYOISSZFAOQLQ-AQCBZIOHSA-N
MW388.31 g/mol
LogP5.89
Rot. Bonds3

About (3E)-3-(2-chloro-3,6-difluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride

(3E)-3-(2-chloro-3,6-difluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride (PubChem CID 6446975) has the molecular formula C18H17Cl2F2NS and a molecular weight of 388.31 g/mol. Its IUPAC name is (3E)-3-(2-chloro-3,6-difluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name(3E)-3-(2-chloro-3,6-difluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride
PubChem CID6446975
Molecular FormulaC18H17Cl2F2NS
Molecular Weight388.31 g/mol
Exact Mass387.04
IUPAC Name(3E)-3-(2-chloro-3,6-difluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride
SMILESCN(C)CC/C=C1\c2ccc(F)cc2Sc2cc(F)c(Cl)cc21.Cl
InChIInChI=1S/C18H16ClF2NS.ClH/c1-22(2)7-3-4-12-13-6-5-11(20)8-17(13)23-18-10-16(21)15(19)9-14(12)18;/h4-6,8-10H,3,7H2,1-2H3;1H/b12-4+;
InChIKeyUXYOISSZFAOQLQ-AQCBZIOHSA-N
XLogP5.89
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.31
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(2-chloro-3,6-difluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride?
The IUPAC name of (3E)-3-(2-chloro-3,6-difluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride (CID 6446975) is (3E)-3-(2-chloro-3,6-difluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride.
What is the SMILES notation for (3E)-3-(2-chloro-3,6-difluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride?
The canonical SMILES for (3E)-3-(2-chloro-3,6-difluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride is CN(C)CC/C=C1\c2ccc(F)cc2Sc2cc(F)c(Cl)cc21.Cl.
What is the InChIKey of (3E)-3-(2-chloro-3,6-difluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride?
The InChIKey is UXYOISSZFAOQLQ-AQCBZIOHSA-N. The full InChI is InChI=1S/C18H16ClF2NS.ClH/c1-22(2)7-3-4-12-13-6-5-11(20)8-17(13)23-18-10-16(21)15(19)9-14(12)18;/h4-6,8-10H,3,7H2,1-2H3;1H/b12-4+;.
What are the key properties of (3E)-3-(2-chloro-3,6-difluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride?
(3E)-3-(2-chloro-3,6-difluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride has a molecular weight of 388.31 g/mol, XLogP of 5.89, 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-3,6-difluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride is sourced from PubChem (CID 6446975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).