9-[3,7-dimethyl-3-(4-methylphenyl)-2,4-dihydrothiochromen-4-yl]nonan-1-ol

C27H38OS — CID 59109980

IUPAC9-[3,7-dimethyl-3-(4-methylphenyl)-2,4-dihydrothiochromen-4-yl]nonan-1-ol
SMILESCc1ccc(C2(C)CSc3cc(C)ccc3C2CCCCCCCCCO)cc1
InChIInChI=1S/C27H38OS/c1-21-12-15-23(16-13-21)27(3)20-29-26-19-22(2)14-17-24(26)25(27)11-9-7-5-4-6-8-10-18-28/h12-17,19,25,28H,4-11,18,20H2,1-3H3
InChIKeyMCHKZDKIQJWEQQ-UHFFFAOYSA-N
MW410.67 g/mol
LogP7.56
Rot. Bonds10

About 9-[3,7-dimethyl-3-(4-methylphenyl)-2,4-dihydrothiochromen-4-yl]nonan-1-ol

9-[3,7-dimethyl-3-(4-methylphenyl)-2,4-dihydrothiochromen-4-yl]nonan-1-ol (PubChem CID 59109980) has the molecular formula C27H38OS and a molecular weight of 410.67 g/mol. Its IUPAC name is 9-[3,7-dimethyl-3-(4-methylphenyl)-2,4-dihydrothiochromen-4-yl]nonan-1-ol.

Molecular Properties

Compound Name9-[3,7-dimethyl-3-(4-methylphenyl)-2,4-dihydrothiochromen-4-yl]nonan-1-ol
PubChem CID59109980
Molecular FormulaC27H38OS
Molecular Weight410.67 g/mol
Exact Mass410.26
IUPAC Name9-[3,7-dimethyl-3-(4-methylphenyl)-2,4-dihydrothiochromen-4-yl]nonan-1-ol
SMILESCc1ccc(C2(C)CSc3cc(C)ccc3C2CCCCCCCCCO)cc1
InChIInChI=1S/C27H38OS/c1-21-12-15-23(16-13-21)27(3)20-29-26-19-22(2)14-17-24(26)25(27)11-9-7-5-4-6-8-10-18-28/h12-17,19,25,28H,4-11,18,20H2,1-3H3
InChIKeyMCHKZDKIQJWEQQ-UHFFFAOYSA-N
XLogP7.56
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.67
LogP ≤ 57.56
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 9-[3,7-dimethyl-3-(4-methylphenyl)-2,4-dihydrothiochromen-4-yl]nonan-1-ol?
The IUPAC name of 9-[3,7-dimethyl-3-(4-methylphenyl)-2,4-dihydrothiochromen-4-yl]nonan-1-ol (CID 59109980) is 9-[3,7-dimethyl-3-(4-methylphenyl)-2,4-dihydrothiochromen-4-yl]nonan-1-ol.
What is the SMILES notation for 9-[3,7-dimethyl-3-(4-methylphenyl)-2,4-dihydrothiochromen-4-yl]nonan-1-ol?
The canonical SMILES for 9-[3,7-dimethyl-3-(4-methylphenyl)-2,4-dihydrothiochromen-4-yl]nonan-1-ol is Cc1ccc(C2(C)CSc3cc(C)ccc3C2CCCCCCCCCO)cc1.
What is the InChIKey of 9-[3,7-dimethyl-3-(4-methylphenyl)-2,4-dihydrothiochromen-4-yl]nonan-1-ol?
The InChIKey is MCHKZDKIQJWEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38OS/c1-21-12-15-23(16-13-21)27(3)20-29-26-19-22(2)14-17-24(26)25(27)11-9-7-5-4-6-8-10-18-28/h12-17,19,25,28H,4-11,18,20H2,1-3H3.
What are the key properties of 9-[3,7-dimethyl-3-(4-methylphenyl)-2,4-dihydrothiochromen-4-yl]nonan-1-ol?
9-[3,7-dimethyl-3-(4-methylphenyl)-2,4-dihydrothiochromen-4-yl]nonan-1-ol has a molecular weight of 410.67 g/mol, XLogP of 7.56, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3,7-dimethyl-3-(4-methylphenyl)-2,4-dihydrothiochromen-4-yl]nonan-1-ol is sourced from PubChem (CID 59109980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).