(4S)-4-[(3R,4R)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-4-phenylmethoxybutan-1-ol

C26H25ClF2O3S — CID 58950307

IUPAC(4S)-4-[(3R,4R)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-4-phenylmethoxybutan-1-ol
SMILESOCCC[C@H](OCc1ccccc1)[C@H]1COc2c(F)ccc(F)c2[C@@H]1Sc1ccc(Cl)cc1
InChIInChI=1S/C26H25ClF2O3S/c27-18-8-10-19(11-9-18)33-26-20(16-32-25-22(29)13-12-21(28)24(25)26)23(7-4-14-30)31-15-17-5-2-1-3-6-17/h1-3,5-6,8-13,20,23,26,30H,4,7,14-16H2/t20-,23+,26-/m1/s1
InChIKeyYHBSGGDPQQLEJQ-UVWWXKGLSA-N
MW491.00 g/mol
LogP6.82
Rot. Bonds9

About (4S)-4-[(3R,4R)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-4-phenylmethoxybutan-1-ol

(4S)-4-[(3R,4R)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-4-phenylmethoxybutan-1-ol (PubChem CID 58950307) has the molecular formula C26H25ClF2O3S and a molecular weight of 491.00 g/mol. Its IUPAC name is (4S)-4-[(3R,4R)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-4-phenylmethoxybutan-1-ol.

Molecular Properties

Compound Name(4S)-4-[(3R,4R)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-4-phenylmethoxybutan-1-ol
PubChem CID58950307
Molecular FormulaC26H25ClF2O3S
Molecular Weight491.00 g/mol
Exact Mass490.12
IUPAC Name(4S)-4-[(3R,4R)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-4-phenylmethoxybutan-1-ol
SMILESOCCC[C@H](OCc1ccccc1)[C@H]1COc2c(F)ccc(F)c2[C@@H]1Sc1ccc(Cl)cc1
InChIInChI=1S/C26H25ClF2O3S/c27-18-8-10-19(11-9-18)33-26-20(16-32-25-22(29)13-12-21(28)24(25)26)23(7-4-14-30)31-15-17-5-2-1-3-6-17/h1-3,5-6,8-13,20,23,26,30H,4,7,14-16H2/t20-,23+,26-/m1/s1
InChIKeyYHBSGGDPQQLEJQ-UVWWXKGLSA-N
XLogP6.82
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.00
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(3R,4R)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-4-phenylmethoxybutan-1-ol?
The IUPAC name of (4S)-4-[(3R,4R)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-4-phenylmethoxybutan-1-ol (CID 58950307) is (4S)-4-[(3R,4R)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-4-phenylmethoxybutan-1-ol.
What is the SMILES notation for (4S)-4-[(3R,4R)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-4-phenylmethoxybutan-1-ol?
The canonical SMILES for (4S)-4-[(3R,4R)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-4-phenylmethoxybutan-1-ol is OCCC[C@H](OCc1ccccc1)[C@H]1COc2c(F)ccc(F)c2[C@@H]1Sc1ccc(Cl)cc1.
What is the InChIKey of (4S)-4-[(3R,4R)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-4-phenylmethoxybutan-1-ol?
The InChIKey is YHBSGGDPQQLEJQ-UVWWXKGLSA-N. The full InChI is InChI=1S/C26H25ClF2O3S/c27-18-8-10-19(11-9-18)33-26-20(16-32-25-22(29)13-12-21(28)24(25)26)23(7-4-14-30)31-15-17-5-2-1-3-6-17/h1-3,5-6,8-13,20,23,26,30H,4,7,14-16H2/t20-,23+,26-/m1/s1.
What are the key properties of (4S)-4-[(3R,4R)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-4-phenylmethoxybutan-1-ol?
(4S)-4-[(3R,4R)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-4-phenylmethoxybutan-1-ol has a molecular weight of 491.00 g/mol, XLogP of 6.82, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(3R,4R)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-4-phenylmethoxybutan-1-ol is sourced from PubChem (CID 58950307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).