9-(4-hydroxyphenyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-ene-6-thione

C17H17NOS3 — CID 18865701

IUPAC9-(4-hydroxyphenyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-ene-6-thione
SMILESOc1ccc(C2c3sc(=S)[nH]c3SC3C4CCC(C4)C23)cc1
InChIInChI=1S/C17H17NOS3/c19-11-5-3-8(4-6-11)12-13-9-1-2-10(7-9)14(13)21-16-15(12)22-17(20)18-16/h3-6,9-10,12-14,19H,1-2,7H2,(H,18,20)
InChIKeyADPUDLMTQLHWNU-UHFFFAOYSA-N
MW347.53 g/mol
LogP5.16
Rot. Bonds1

About 9-(4-hydroxyphenyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-ene-6-thione

9-(4-hydroxyphenyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-ene-6-thione (PubChem CID 18865701) has the molecular formula C17H17NOS3 and a molecular weight of 347.53 g/mol. Its IUPAC name is 9-(4-hydroxyphenyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-ene-6-thione.

Molecular Properties

Compound Name9-(4-hydroxyphenyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-ene-6-thione
PubChem CID18865701
Molecular FormulaC17H17NOS3
Molecular Weight347.53 g/mol
Exact Mass347.05
IUPAC Name9-(4-hydroxyphenyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-ene-6-thione
SMILESOc1ccc(C2c3sc(=S)[nH]c3SC3C4CCC(C4)C23)cc1
InChIInChI=1S/C17H17NOS3/c19-11-5-3-8(4-6-11)12-13-9-1-2-10(7-9)14(13)21-16-15(12)22-17(20)18-16/h3-6,9-10,12-14,19H,1-2,7H2,(H,18,20)
InChIKeyADPUDLMTQLHWNU-UHFFFAOYSA-N
XLogP5.16
TPSA36.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.53
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(4-hydroxyphenyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-ene-6-thione?
The IUPAC name of 9-(4-hydroxyphenyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-ene-6-thione (CID 18865701) is 9-(4-hydroxyphenyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-ene-6-thione.
What is the SMILES notation for 9-(4-hydroxyphenyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-ene-6-thione?
The canonical SMILES for 9-(4-hydroxyphenyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-ene-6-thione is Oc1ccc(C2c3sc(=S)[nH]c3SC3C4CCC(C4)C23)cc1.
What is the InChIKey of 9-(4-hydroxyphenyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-ene-6-thione?
The InChIKey is ADPUDLMTQLHWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NOS3/c19-11-5-3-8(4-6-11)12-13-9-1-2-10(7-9)14(13)21-16-15(12)22-17(20)18-16/h3-6,9-10,12-14,19H,1-2,7H2,(H,18,20).
What are the key properties of 9-(4-hydroxyphenyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-ene-6-thione?
9-(4-hydroxyphenyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-ene-6-thione has a molecular weight of 347.53 g/mol, XLogP of 5.16, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-hydroxyphenyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-ene-6-thione is sourced from PubChem (CID 18865701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).