[4-(4-chlorophenyl)sulfanyl-2,2-dimethylchromen-3-yl]-(4-methoxyphenyl)methanol

C25H23ClO3S — CID 154718819

IUPAC[4-(4-chlorophenyl)sulfanyl-2,2-dimethylchromen-3-yl]-(4-methoxyphenyl)methanol
SMILESCOc1ccc(C(O)C2=C(Sc3ccc(Cl)cc3)c3ccccc3OC2(C)C)cc1
InChIInChI=1S/C25H23ClO3S/c1-25(2)22(23(27)16-8-12-18(28-3)13-9-16)24(20-6-4-5-7-21(20)29-25)30-19-14-10-17(26)11-15-19/h4-15,23,27H,1-3H3
InChIKeyALJLIIPOPRJUBW-UHFFFAOYSA-N
MW438.98 g/mol
LogP6.76
Rot. Bonds5

About [4-(4-chlorophenyl)sulfanyl-2,2-dimethylchromen-3-yl]-(4-methoxyphenyl)methanol

[4-(4-chlorophenyl)sulfanyl-2,2-dimethylchromen-3-yl]-(4-methoxyphenyl)methanol (PubChem CID 154718819) has the molecular formula C25H23ClO3S and a molecular weight of 438.98 g/mol. Its IUPAC name is [4-(4-chlorophenyl)sulfanyl-2,2-dimethylchromen-3-yl]-(4-methoxyphenyl)methanol.

Molecular Properties

Compound Name[4-(4-chlorophenyl)sulfanyl-2,2-dimethylchromen-3-yl]-(4-methoxyphenyl)methanol
PubChem CID154718819
Molecular FormulaC25H23ClO3S
Molecular Weight438.98 g/mol
Exact Mass438.11
IUPAC Name[4-(4-chlorophenyl)sulfanyl-2,2-dimethylchromen-3-yl]-(4-methoxyphenyl)methanol
SMILESCOc1ccc(C(O)C2=C(Sc3ccc(Cl)cc3)c3ccccc3OC2(C)C)cc1
InChIInChI=1S/C25H23ClO3S/c1-25(2)22(23(27)16-8-12-18(28-3)13-9-16)24(20-6-4-5-7-21(20)29-25)30-19-14-10-17(26)11-15-19/h4-15,23,27H,1-3H3
InChIKeyALJLIIPOPRJUBW-UHFFFAOYSA-N
XLogP6.76
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.98
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-Benzylphenoxy)-3-(2-chlorophenyl)sulfanylpropan-2-ol
CID 70684290
9-chloro-7-(2-methoxyphenyl)-6,6-dimethyl-7H-thiochromeno[3,2-c]chromene
CID 56833397
1-(4-Benzylphenoxy)-3-(4-chlorophenyl)sulfanylpropan-2-ol
CID 70682178
9-chloro-7-(4-methoxyphenyl)-6,6-dimethyl-7H-thiochromeno[3,2-c]chromene
CID 101547131
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 172461755
Trans-[4-(4-chloro-phenylsulfanyl)-5,8-difluoro-chroman-3-yl]-methanol
CID 58445368
2-[(1R)-1-[(3S,4S)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]but-3-enoxy]ethanol
CID 58445293
2-[(1S)-1-[(3S,4S)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]but-3-enoxy]ethanol
CID 58445385
[(3S,4R)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]methanol
CID 58950056
(3R,4S)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3-(2-phenylmethoxyethoxymethyl)-3,4-dihydro-2H-chromene
CID 58950147
(1R)-1-[(3R,4R)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]but-3-en-1-ol
CID 58950184
(4S)-4-[(3R,4R)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-4-phenylmethoxybutan-1-ol
CID 58950307

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)sulfanyl-2,2-dimethylchromen-3-yl]-(4-methoxyphenyl)methanol?
The IUPAC name of [4-(4-chlorophenyl)sulfanyl-2,2-dimethylchromen-3-yl]-(4-methoxyphenyl)methanol (CID 154718819) is [4-(4-chlorophenyl)sulfanyl-2,2-dimethylchromen-3-yl]-(4-methoxyphenyl)methanol.
What is the SMILES notation for [4-(4-chlorophenyl)sulfanyl-2,2-dimethylchromen-3-yl]-(4-methoxyphenyl)methanol?
The canonical SMILES for [4-(4-chlorophenyl)sulfanyl-2,2-dimethylchromen-3-yl]-(4-methoxyphenyl)methanol is COc1ccc(C(O)C2=C(Sc3ccc(Cl)cc3)c3ccccc3OC2(C)C)cc1.
What is the InChIKey of [4-(4-chlorophenyl)sulfanyl-2,2-dimethylchromen-3-yl]-(4-methoxyphenyl)methanol?
The InChIKey is ALJLIIPOPRJUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClO3S/c1-25(2)22(23(27)16-8-12-18(28-3)13-9-16)24(20-6-4-5-7-21(20)29-25)30-19-14-10-17(26)11-15-19/h4-15,23,27H,1-3H3.
What are the key properties of [4-(4-chlorophenyl)sulfanyl-2,2-dimethylchromen-3-yl]-(4-methoxyphenyl)methanol?
[4-(4-chlorophenyl)sulfanyl-2,2-dimethylchromen-3-yl]-(4-methoxyphenyl)methanol has a molecular weight of 438.98 g/mol, XLogP of 6.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)sulfanyl-2,2-dimethylchromen-3-yl]-(4-methoxyphenyl)methanol is sourced from PubChem (CID 154718819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).