(3S,5R)-1-phenylsulfanyloct-7-yne-3,5-diol

C14H18O2S — CID 10868723

IUPAC(3S,5R)-1-phenylsulfanyloct-7-yne-3,5-diol
SMILESC#CC[C@@H](O)C[C@H](O)CCSc1ccccc1
InChIInChI=1S/C14H18O2S/c1-2-6-12(15)11-13(16)9-10-17-14-7-4-3-5-8-14/h1,3-5,7-8,12-13,15-16H,6,9-11H2/t12-,13-/m1/s1
InChIKeyNEUUEQTYBFIBNL-CHWSQXEVSA-N
MW250.36 g/mol
LogP2.30
Rot. Bonds7

About (3S,5R)-1-phenylsulfanyloct-7-yne-3,5-diol

(3S,5R)-1-phenylsulfanyloct-7-yne-3,5-diol (PubChem CID 10868723) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is (3S,5R)-1-phenylsulfanyloct-7-yne-3,5-diol.

Molecular Properties

Compound Name(3S,5R)-1-phenylsulfanyloct-7-yne-3,5-diol
PubChem CID10868723
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name(3S,5R)-1-phenylsulfanyloct-7-yne-3,5-diol
SMILESC#CC[C@@H](O)C[C@H](O)CCSc1ccccc1
InChIInChI=1S/C14H18O2S/c1-2-6-12(15)11-13(16)9-10-17-14-7-4-3-5-8-14/h1,3-5,7-8,12-13,15-16H,6,9-11H2/t12-,13-/m1/s1
InChIKeyNEUUEQTYBFIBNL-CHWSQXEVSA-N
XLogP2.30
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-1-phenylsulfanyloct-7-yne-3,5-diol?
The IUPAC name of (3S,5R)-1-phenylsulfanyloct-7-yne-3,5-diol (CID 10868723) is (3S,5R)-1-phenylsulfanyloct-7-yne-3,5-diol.
What is the SMILES notation for (3S,5R)-1-phenylsulfanyloct-7-yne-3,5-diol?
The canonical SMILES for (3S,5R)-1-phenylsulfanyloct-7-yne-3,5-diol is C#CC[C@@H](O)C[C@H](O)CCSc1ccccc1.
What is the InChIKey of (3S,5R)-1-phenylsulfanyloct-7-yne-3,5-diol?
The InChIKey is NEUUEQTYBFIBNL-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H18O2S/c1-2-6-12(15)11-13(16)9-10-17-14-7-4-3-5-8-14/h1,3-5,7-8,12-13,15-16H,6,9-11H2/t12-,13-/m1/s1.
What are the key properties of (3S,5R)-1-phenylsulfanyloct-7-yne-3,5-diol?
(3S,5R)-1-phenylsulfanyloct-7-yne-3,5-diol has a molecular weight of 250.36 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-1-phenylsulfanyloct-7-yne-3,5-diol is sourced from PubChem (CID 10868723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).