formic acid;[5-methoxy-2-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenyl]methanol

C20H26O4S — CID 145031494

IUPACformic acid;[5-methoxy-2-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenyl]methanol
SMILESCOc1ccc(-c2sc3c(c2C)CC(C)(C)CC3)c(CO)c1.O=CO
InChIInChI=1S/C19H24O2S.CH2O2/c1-12-16-10-19(2,3)8-7-17(16)22-18(12)15-6-5-14(21-4)9-13(15)11-20;2-1-3/h5-6,9,20H,7-8,10-11H2,1-4H3;1H,(H,2,3)
InChIKeyDMMLEGHJAJLNFT-UHFFFAOYSA-N
MW362.49 g/mol
LogP4.44
Rot. Bonds3

About formic acid;[5-methoxy-2-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenyl]methanol

formic acid;[5-methoxy-2-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenyl]methanol (PubChem CID 145031494) has the molecular formula C20H26O4S and a molecular weight of 362.49 g/mol. Its IUPAC name is formic acid;[5-methoxy-2-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenyl]methanol.

Molecular Properties

Compound Nameformic acid;[5-methoxy-2-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenyl]methanol
PubChem CID145031494
Molecular FormulaC20H26O4S
Molecular Weight362.49 g/mol
Exact Mass362.16
IUPAC Nameformic acid;[5-methoxy-2-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenyl]methanol
SMILESCOc1ccc(-c2sc3c(c2C)CC(C)(C)CC3)c(CO)c1.O=CO
InChIInChI=1S/C19H24O2S.CH2O2/c1-12-16-10-19(2,3)8-7-17(16)22-18(12)15-6-5-14(21-4)9-13(15)11-20;2-1-3/h5-6,9,20H,7-8,10-11H2,1-4H3;1H,(H,2,3)
InChIKeyDMMLEGHJAJLNFT-UHFFFAOYSA-N
XLogP4.44
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dimethoxyphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130398850
2-[4-cyano-2-(hydroxymethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 145031631
N-methyl-1-[4-[3-methyl-4-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenoxy]phenyl]methanamine
CID 145031617
3,5,5-trimethyl-2-[4-(4-methylphenyl)phenyl]-6,7-dihydro-4H-1-benzothiophene
CID 145031429
5,5-dimethyl-2-[2-[(sulfanylamino)methyl]-4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 145031848
5,5-dimethyl-2-[2-[(4-methylphenoxy)methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130239761
2-[2-(hydrazinylmethyl)-4-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403293
2-[3-(aminomethyl)-2-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130239945
1-[5,5-dimethyl-2-[4-methyl-2-[(sulfanylamino)methyl]phenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol
CID 130239704
tert-butyl 2-(2-formyl-4-pyrrolidin-1-ylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate;tert-butyl 2-[2-(hydroxymethyl)-4-pyrrolidin-1-ylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate;tert-butyl 2-(2-methoxycarbonyl-4-pyrrolidin-1-ylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate;methyl 2-bromo-5-pyrrolidin-1-ylbenzoate
CID 160573832
formic acid;N-[[5-methoxy-2-(3,5,5-trimethyl-3,4,6,7-tetrahydro-2H-1-benzothiophen-2-yl)phenyl]methyl]thiohydroxylamine
CID 145031207
cyclopentane;formic acid;methanamine;3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophene
CID 145031268

Frequently Asked Questions

What is the IUPAC name of formic acid;[5-methoxy-2-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenyl]methanol?
The IUPAC name of formic acid;[5-methoxy-2-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenyl]methanol (CID 145031494) is formic acid;[5-methoxy-2-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenyl]methanol.
What is the SMILES notation for formic acid;[5-methoxy-2-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenyl]methanol?
The canonical SMILES for formic acid;[5-methoxy-2-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenyl]methanol is COc1ccc(-c2sc3c(c2C)CC(C)(C)CC3)c(CO)c1.O=CO.
What is the InChIKey of formic acid;[5-methoxy-2-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenyl]methanol?
The InChIKey is DMMLEGHJAJLNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O2S.CH2O2/c1-12-16-10-19(2,3)8-7-17(16)22-18(12)15-6-5-14(21-4)9-13(15)11-20;2-1-3/h5-6,9,20H,7-8,10-11H2,1-4H3;1H,(H,2,3).
What are the key properties of formic acid;[5-methoxy-2-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenyl]methanol?
formic acid;[5-methoxy-2-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenyl]methanol has a molecular weight of 362.49 g/mol, XLogP of 4.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;[5-methoxy-2-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenyl]methanol is sourced from PubChem (CID 145031494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).