actinium;8-[(3S,4S)-3,7-dimethyl-3-(4-methylphenyl)-2,4-dihydrothiochromen-4-yl]octan-1-ol

C26H36AcOS — CID 59079082

IUPACactinium;8-[(3S,4S)-3,7-dimethyl-3-(4-methylphenyl)-2,4-dihydrothiochromen-4-yl]octan-1-ol
SMILESCc1ccc([C@@]2(C)CSc3cc(C)ccc3[C@H]2CCCCCCCCO)cc1.[Ac]
InChIInChI=1S/C26H36OS.Ac/c1-20-11-14-22(15-12-20)26(3)19-28-25-18-21(2)13-16-23(25)24(26)10-8-6-4-5-7-9-17-27;/h11-16,18,24,27H,4-10,17,19H2,1-3H3;/t24-,26-;/m1./s1
InChIKeyKDYGGQBPBKHUEH-KIYHWMLUSA-N
MW623.64 g/mol
LogP7.17
Rot. Bonds9

About actinium;8-[(3S,4S)-3,7-dimethyl-3-(4-methylphenyl)-2,4-dihydrothiochromen-4-yl]octan-1-ol

actinium;8-[(3S,4S)-3,7-dimethyl-3-(4-methylphenyl)-2,4-dihydrothiochromen-4-yl]octan-1-ol (PubChem CID 59079082) has the molecular formula C26H36AcOS and a molecular weight of 623.64 g/mol. Its IUPAC name is actinium;8-[(3S,4S)-3,7-dimethyl-3-(4-methylphenyl)-2,4-dihydrothiochromen-4-yl]octan-1-ol.

Molecular Properties

Compound Nameactinium;8-[(3S,4S)-3,7-dimethyl-3-(4-methylphenyl)-2,4-dihydrothiochromen-4-yl]octan-1-ol
PubChem CID59079082
Molecular FormulaC26H36AcOS
Molecular Weight623.64 g/mol
Exact Mass623.28
IUPAC Nameactinium;8-[(3S,4S)-3,7-dimethyl-3-(4-methylphenyl)-2,4-dihydrothiochromen-4-yl]octan-1-ol
SMILESCc1ccc([C@@]2(C)CSc3cc(C)ccc3[C@H]2CCCCCCCCO)cc1.[Ac]
InChIInChI=1S/C26H36OS.Ac/c1-20-11-14-22(15-12-20)26(3)19-28-25-18-21(2)13-16-23(25)24(26)10-8-6-4-5-7-9-17-27;/h11-16,18,24,27H,4-10,17,19H2,1-3H3;/t24-,26-;/m1./s1
InChIKeyKDYGGQBPBKHUEH-KIYHWMLUSA-N
XLogP7.17
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.64
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of actinium;8-[(3S,4S)-3,7-dimethyl-3-(4-methylphenyl)-2,4-dihydrothiochromen-4-yl]octan-1-ol?
The IUPAC name of actinium;8-[(3S,4S)-3,7-dimethyl-3-(4-methylphenyl)-2,4-dihydrothiochromen-4-yl]octan-1-ol (CID 59079082) is actinium;8-[(3S,4S)-3,7-dimethyl-3-(4-methylphenyl)-2,4-dihydrothiochromen-4-yl]octan-1-ol.
What is the SMILES notation for actinium;8-[(3S,4S)-3,7-dimethyl-3-(4-methylphenyl)-2,4-dihydrothiochromen-4-yl]octan-1-ol?
The canonical SMILES for actinium;8-[(3S,4S)-3,7-dimethyl-3-(4-methylphenyl)-2,4-dihydrothiochromen-4-yl]octan-1-ol is Cc1ccc([C@@]2(C)CSc3cc(C)ccc3[C@H]2CCCCCCCCO)cc1.[Ac].
What is the InChIKey of actinium;8-[(3S,4S)-3,7-dimethyl-3-(4-methylphenyl)-2,4-dihydrothiochromen-4-yl]octan-1-ol?
The InChIKey is KDYGGQBPBKHUEH-KIYHWMLUSA-N. The full InChI is InChI=1S/C26H36OS.Ac/c1-20-11-14-22(15-12-20)26(3)19-28-25-18-21(2)13-16-23(25)24(26)10-8-6-4-5-7-9-17-27;/h11-16,18,24,27H,4-10,17,19H2,1-3H3;/t24-,26-;/m1./s1.
What are the key properties of actinium;8-[(3S,4S)-3,7-dimethyl-3-(4-methylphenyl)-2,4-dihydrothiochromen-4-yl]octan-1-ol?
actinium;8-[(3S,4S)-3,7-dimethyl-3-(4-methylphenyl)-2,4-dihydrothiochromen-4-yl]octan-1-ol has a molecular weight of 623.64 g/mol, XLogP of 7.17, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;8-[(3S,4S)-3,7-dimethyl-3-(4-methylphenyl)-2,4-dihydrothiochromen-4-yl]octan-1-ol is sourced from PubChem (CID 59079082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).