1-hydroxysulfanylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene

C20H14OS — CID 13181154

IUPAC1-hydroxysulfanylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
SMILESOSC12c3ccccc3C(c3ccccc31)c1ccccc12
InChIInChI=1S/C20H14OS/c21-22-20-16-10-4-1-7-13(16)19(14-8-2-5-11-17(14)20)15-9-3-6-12-18(15)20/h1-12,19,21H
InChIKeyFZRTZWVBDXZVHZ-UHFFFAOYSA-N
MW302.40 g/mol
LogP4.99
Rot. Bonds1

About 1-hydroxysulfanylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene

1-hydroxysulfanylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene (PubChem CID 13181154) has the molecular formula C20H14OS and a molecular weight of 302.40 g/mol. Its IUPAC name is 1-hydroxysulfanylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene.

Molecular Properties

Compound Name1-hydroxysulfanylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
PubChem CID13181154
Molecular FormulaC20H14OS
Molecular Weight302.40 g/mol
Exact Mass302.08
IUPAC Name1-hydroxysulfanylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
SMILESOSC12c3ccccc3C(c3ccccc31)c1ccccc12
InChIInChI=1S/C20H14OS/c21-22-20-16-10-4-1-7-13(16)19(14-8-2-5-11-17(14)20)15-9-3-6-12-18(15)20/h1-12,19,21H
InChIKeyFZRTZWVBDXZVHZ-UHFFFAOYSA-N
XLogP4.99
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Triptycene
CID 92764
9,10-Ethanoanthracene, 9,10-dihydro-
CID 138560
8b,16b-Dihydrodibenzo(g,p)chrysene mixture of cis and trans
CID 141840
Perylene--water (1/1)
CID 71346967
Anthracene, 9,10-dihydro-9,10-bis(phenylmethyl)-
CID 563768
9,10-Diphenyl-9,10-dihydroanthracene
CID 630440
9-(9,10-Dihydroanthracen-9-yl)-9,10-dihydroanthracene
CID 12596196
9-Mercapto-10-fluorotriptycene
CID 129892554
Tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-thiol
CID 10037222
16,16-Dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-thiol
CID 10333165
1-Tert-butylsulfanylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
CID 13181153
11,12-Dimethylene-9,10-dihydro-9,10-ethanoanthracene
CID 4118963

Frequently Asked Questions

What is the IUPAC name of 1-hydroxysulfanylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene?
The IUPAC name of 1-hydroxysulfanylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene (CID 13181154) is 1-hydroxysulfanylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene.
What is the SMILES notation for 1-hydroxysulfanylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene?
The canonical SMILES for 1-hydroxysulfanylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene is OSC12c3ccccc3C(c3ccccc31)c1ccccc12.
What is the InChIKey of 1-hydroxysulfanylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene?
The InChIKey is FZRTZWVBDXZVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14OS/c21-22-20-16-10-4-1-7-13(16)19(14-8-2-5-11-17(14)20)15-9-3-6-12-18(15)20/h1-12,19,21H.
What are the key properties of 1-hydroxysulfanylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene?
1-hydroxysulfanylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene has a molecular weight of 302.40 g/mol, XLogP of 4.99, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxysulfanylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene is sourced from PubChem (CID 13181154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).