3-[(1S,2R,4S,5S)-4-(3-hydroxypropyl)-5-phenylsulfanyl-3-oxabicyclo[3.1.0]hexan-2-yl]propan-1-ol

C17H24O3S — CID 101007227

IUPAC3-[(1S,2R,4S,5S)-4-(3-hydroxypropyl)-5-phenylsulfanyl-3-oxabicyclo[3.1.0]hexan-2-yl]propan-1-ol
SMILESOCCC[C@@H]1O[C@H](CCCO)[C@@H]2C[C@@]12Sc1ccccc1
InChIInChI=1S/C17H24O3S/c18-10-4-8-15-14-12-17(14,16(20-15)9-5-11-19)21-13-6-2-1-3-7-13/h1-3,6-7,14-16,18-19H,4-5,8-12H2/t14-,15+,16-,17-/m0/s1
InChIKeyBBQNBLFQMXLYIX-YVSFHVDLSA-N
MW308.44 g/mol
LogP2.85
Rot. Bonds8

About 3-[(1S,2R,4S,5S)-4-(3-hydroxypropyl)-5-phenylsulfanyl-3-oxabicyclo[3.1.0]hexan-2-yl]propan-1-ol

3-[(1S,2R,4S,5S)-4-(3-hydroxypropyl)-5-phenylsulfanyl-3-oxabicyclo[3.1.0]hexan-2-yl]propan-1-ol (PubChem CID 101007227) has the molecular formula C17H24O3S and a molecular weight of 308.44 g/mol. Its IUPAC name is 3-[(1S,2R,4S,5S)-4-(3-hydroxypropyl)-5-phenylsulfanyl-3-oxabicyclo[3.1.0]hexan-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(1S,2R,4S,5S)-4-(3-hydroxypropyl)-5-phenylsulfanyl-3-oxabicyclo[3.1.0]hexan-2-yl]propan-1-ol
PubChem CID101007227
Molecular FormulaC17H24O3S
Molecular Weight308.44 g/mol
Exact Mass308.14
IUPAC Name3-[(1S,2R,4S,5S)-4-(3-hydroxypropyl)-5-phenylsulfanyl-3-oxabicyclo[3.1.0]hexan-2-yl]propan-1-ol
SMILESOCCC[C@@H]1O[C@H](CCCO)[C@@H]2C[C@@]12Sc1ccccc1
InChIInChI=1S/C17H24O3S/c18-10-4-8-15-14-12-17(14,16(20-15)9-5-11-19)21-13-6-2-1-3-7-13/h1-3,6-7,14-16,18-19H,4-5,8-12H2/t14-,15+,16-,17-/m0/s1
InChIKeyBBQNBLFQMXLYIX-YVSFHVDLSA-N
XLogP2.85
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2R,4S,5S)-4-(3-hydroxypropyl)-5-phenylsulfanyl-3-oxabicyclo[3.1.0]hexan-2-yl]propan-1-ol?
The IUPAC name of 3-[(1S,2R,4S,5S)-4-(3-hydroxypropyl)-5-phenylsulfanyl-3-oxabicyclo[3.1.0]hexan-2-yl]propan-1-ol (CID 101007227) is 3-[(1S,2R,4S,5S)-4-(3-hydroxypropyl)-5-phenylsulfanyl-3-oxabicyclo[3.1.0]hexan-2-yl]propan-1-ol.
What is the SMILES notation for 3-[(1S,2R,4S,5S)-4-(3-hydroxypropyl)-5-phenylsulfanyl-3-oxabicyclo[3.1.0]hexan-2-yl]propan-1-ol?
The canonical SMILES for 3-[(1S,2R,4S,5S)-4-(3-hydroxypropyl)-5-phenylsulfanyl-3-oxabicyclo[3.1.0]hexan-2-yl]propan-1-ol is OCCC[C@@H]1O[C@H](CCCO)[C@@H]2C[C@@]12Sc1ccccc1.
What is the InChIKey of 3-[(1S,2R,4S,5S)-4-(3-hydroxypropyl)-5-phenylsulfanyl-3-oxabicyclo[3.1.0]hexan-2-yl]propan-1-ol?
The InChIKey is BBQNBLFQMXLYIX-YVSFHVDLSA-N. The full InChI is InChI=1S/C17H24O3S/c18-10-4-8-15-14-12-17(14,16(20-15)9-5-11-19)21-13-6-2-1-3-7-13/h1-3,6-7,14-16,18-19H,4-5,8-12H2/t14-,15+,16-,17-/m0/s1.
What are the key properties of 3-[(1S,2R,4S,5S)-4-(3-hydroxypropyl)-5-phenylsulfanyl-3-oxabicyclo[3.1.0]hexan-2-yl]propan-1-ol?
3-[(1S,2R,4S,5S)-4-(3-hydroxypropyl)-5-phenylsulfanyl-3-oxabicyclo[3.1.0]hexan-2-yl]propan-1-ol has a molecular weight of 308.44 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2R,4S,5S)-4-(3-hydroxypropyl)-5-phenylsulfanyl-3-oxabicyclo[3.1.0]hexan-2-yl]propan-1-ol is sourced from PubChem (CID 101007227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).