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

C19H17ClF2O2S — CID 58950184

IUPAC(1R)-1-[(3R,4R)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]but-3-en-1-ol
SMILESC=CC[C@@H](O)[C@H]1COc2c(F)ccc(F)c2[C@@H]1Sc1ccc(Cl)cc1
InChIInChI=1S/C19H17ClF2O2S/c1-2-3-16(23)13-10-24-18-15(22)9-8-14(21)17(18)19(13)25-12-6-4-11(20)5-7-12/h2,4-9,13,16,19,23H,1,3,10H2/t13-,16-,19-/m1/s1
InChIKeyHPIIEZOMCIYXAE-VVFCZOMOSA-N
MW382.86 g/mol
LogP5.40
Rot. Bonds5

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

(1R)-1-[(3R,4R)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]but-3-en-1-ol (PubChem CID 58950184) has the molecular formula C19H17ClF2O2S and a molecular weight of 382.86 g/mol. Its IUPAC name is (1R)-1-[(3R,4R)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]but-3-en-1-ol.

Molecular Properties

Compound Name(1R)-1-[(3R,4R)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]but-3-en-1-ol
PubChem CID58950184
Molecular FormulaC19H17ClF2O2S
Molecular Weight382.86 g/mol
Exact Mass382.06
IUPAC Name(1R)-1-[(3R,4R)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]but-3-en-1-ol
SMILESC=CC[C@@H](O)[C@H]1COc2c(F)ccc(F)c2[C@@H]1Sc1ccc(Cl)cc1
InChIInChI=1S/C19H17ClF2O2S/c1-2-3-16(23)13-10-24-18-15(22)9-8-14(21)17(18)19(13)25-12-6-4-11(20)5-7-12/h2,4-9,13,16,19,23H,1,3,10H2/t13-,16-,19-/m1/s1
InChIKeyHPIIEZOMCIYXAE-VVFCZOMOSA-N
XLogP5.40
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.86
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(3R,4R)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]but-3-en-1-ol?
The IUPAC name of (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) is (1R)-1-[(3R,4R)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]but-3-en-1-ol.
What is the SMILES notation for (1R)-1-[(3R,4R)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]but-3-en-1-ol?
The canonical SMILES for (1R)-1-[(3R,4R)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]but-3-en-1-ol is C=CC[C@@H](O)[C@H]1COc2c(F)ccc(F)c2[C@@H]1Sc1ccc(Cl)cc1.
What is the InChIKey of (1R)-1-[(3R,4R)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]but-3-en-1-ol?
The InChIKey is HPIIEZOMCIYXAE-VVFCZOMOSA-N. The full InChI is InChI=1S/C19H17ClF2O2S/c1-2-3-16(23)13-10-24-18-15(22)9-8-14(21)17(18)19(13)25-12-6-4-11(20)5-7-12/h2,4-9,13,16,19,23H,1,3,10H2/t13-,16-,19-/m1/s1.
What are the key properties of (1R)-1-[(3R,4R)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]but-3-en-1-ol?
(1R)-1-[(3R,4R)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]but-3-en-1-ol has a molecular weight of 382.86 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(3R,4R)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]but-3-en-1-ol is sourced from PubChem (CID 58950184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).