3-[(17-chloro-4,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2,5,7,9,11,15,17-octaen-3-yl)methoxy]propan-1-amine

C20H18ClNOS2 — CID 10215974

IUPAC3-[(17-chloro-4,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2,5,7,9,11,15,17-octaen-3-yl)methoxy]propan-1-amine
SMILESNCCCOCc1scc2c1-c1cc(Cl)ccc1Sc1ccccc1-2
InChIInChI=1S/C20H18ClNOS2/c21-13-6-7-18-15(10-13)20-16(14-4-1-2-5-17(14)25-18)12-24-19(20)11-23-9-3-8-22/h1-2,4-7,10,12H,3,8-9,11,22H2
InChIKeyTXGDMBYANGANQR-UHFFFAOYSA-N
MW387.96 g/mol
LogP6.07
Rot. Bonds5

About 3-[(17-chloro-4,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2,5,7,9,11,15,17-octaen-3-yl)methoxy]propan-1-amine

3-[(17-chloro-4,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2,5,7,9,11,15,17-octaen-3-yl)methoxy]propan-1-amine (PubChem CID 10215974) has the molecular formula C20H18ClNOS2 and a molecular weight of 387.96 g/mol. Its IUPAC name is 3-[(17-chloro-4,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2,5,7,9,11,15,17-octaen-3-yl)methoxy]propan-1-amine.

Molecular Properties

Compound Name3-[(17-chloro-4,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2,5,7,9,11,15,17-octaen-3-yl)methoxy]propan-1-amine
PubChem CID10215974
Molecular FormulaC20H18ClNOS2
Molecular Weight387.96 g/mol
Exact Mass387.05
IUPAC Name3-[(17-chloro-4,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2,5,7,9,11,15,17-octaen-3-yl)methoxy]propan-1-amine
SMILESNCCCOCc1scc2c1-c1cc(Cl)ccc1Sc1ccccc1-2
InChIInChI=1S/C20H18ClNOS2/c21-13-6-7-18-15(10-13)20-16(14-4-1-2-5-17(14)25-18)12-24-19(20)11-23-9-3-8-22/h1-2,4-7,10,12H,3,8-9,11,22H2
InChIKeyTXGDMBYANGANQR-UHFFFAOYSA-N
XLogP6.07
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.96
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[(17-chloro-4,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2,5,7,9,11,15,17-octaen-3-yl)methoxy]propan-1-amine with MolForge

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Related Compounds

3-(13-oxa-4-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-3-ylmethoxy)propan-1-amine
CID 10125881
1-[2-[(17-chloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)methoxy]ethyl]piperidine;hydrochloride
CID 10184181
3-[(16,17-dichloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]-N,N-dimethylpropan-1-amine;hydrochloride
CID 10277892
3-[(4-chloro-2-nitrophenyl)methoxy]propan-1-amine
CID 62344232
3-[(17-chloro-3,13-dioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)methoxy]-N,N-dimethylpropan-1-amine
CID 11740702
2-(2-chlorophenothiazin-10-yl)ethanamine
CID 71258304
3-(2-chloro-9H-thioxanthen-9-yl)-N,N-dimethylpropan-1-amine
CID 3047976
3-[3-(4-chloro-2-methylphenoxy)propoxy]propan-1-amine
CID 82353373
3-[(2-methoxy-4,6-diphenylphenyl)methoxy]propan-1-amine
CID 140569407
3-(3-chlorophenoxy)propan-1-amine;ethane
CID 156874591
3-[3-(2-chlorophenoxy)propoxy]propan-1-amine
CID 82353356
3-[4-(4-chlorophenoxy)butoxy]propan-1-amine
CID 82352662

Frequently Asked Questions

What is the IUPAC name of 3-[(17-chloro-4,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2,5,7,9,11,15,17-octaen-3-yl)methoxy]propan-1-amine?
The IUPAC name of 3-[(17-chloro-4,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2,5,7,9,11,15,17-octaen-3-yl)methoxy]propan-1-amine (CID 10215974) is 3-[(17-chloro-4,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2,5,7,9,11,15,17-octaen-3-yl)methoxy]propan-1-amine.
What is the SMILES notation for 3-[(17-chloro-4,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2,5,7,9,11,15,17-octaen-3-yl)methoxy]propan-1-amine?
The canonical SMILES for 3-[(17-chloro-4,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2,5,7,9,11,15,17-octaen-3-yl)methoxy]propan-1-amine is NCCCOCc1scc2c1-c1cc(Cl)ccc1Sc1ccccc1-2.
What is the InChIKey of 3-[(17-chloro-4,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2,5,7,9,11,15,17-octaen-3-yl)methoxy]propan-1-amine?
The InChIKey is TXGDMBYANGANQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNOS2/c21-13-6-7-18-15(10-13)20-16(14-4-1-2-5-17(14)25-18)12-24-19(20)11-23-9-3-8-22/h1-2,4-7,10,12H,3,8-9,11,22H2.
What are the key properties of 3-[(17-chloro-4,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2,5,7,9,11,15,17-octaen-3-yl)methoxy]propan-1-amine?
3-[(17-chloro-4,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2,5,7,9,11,15,17-octaen-3-yl)methoxy]propan-1-amine has a molecular weight of 387.96 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(17-chloro-4,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2,5,7,9,11,15,17-octaen-3-yl)methoxy]propan-1-amine is sourced from PubChem (CID 10215974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).