(1S,3R)-1-(4-phenylsulfanylthian-4-yl)butane-1,3-diol

C15H22O2S2 — CID 10902613

IUPAC(1S,3R)-1-(4-phenylsulfanylthian-4-yl)butane-1,3-diol
SMILESC[C@@H](O)C[C@H](O)C1(Sc2ccccc2)CCSCC1
InChIInChI=1S/C15H22O2S2/c1-12(16)11-14(17)15(7-9-18-10-8-15)19-13-5-3-2-4-6-13/h2-6,12,14,16-17H,7-11H2,1H3/t12-,14+/m1/s1
InChIKeyGLFKAJGJEHEVAH-OCCSQVGLSA-N
MW298.47 g/mol
LogP3.18
Rot. Bonds5

About (1S,3R)-1-(4-phenylsulfanylthian-4-yl)butane-1,3-diol

(1S,3R)-1-(4-phenylsulfanylthian-4-yl)butane-1,3-diol (PubChem CID 10902613) has the molecular formula C15H22O2S2 and a molecular weight of 298.47 g/mol. Its IUPAC name is (1S,3R)-1-(4-phenylsulfanylthian-4-yl)butane-1,3-diol.

Molecular Properties

Compound Name(1S,3R)-1-(4-phenylsulfanylthian-4-yl)butane-1,3-diol
PubChem CID10902613
Molecular FormulaC15H22O2S2
Molecular Weight298.47 g/mol
Exact Mass298.11
IUPAC Name(1S,3R)-1-(4-phenylsulfanylthian-4-yl)butane-1,3-diol
SMILESC[C@@H](O)C[C@H](O)C1(Sc2ccccc2)CCSCC1
InChIInChI=1S/C15H22O2S2/c1-12(16)11-14(17)15(7-9-18-10-8-15)19-13-5-3-2-4-6-13/h2-6,12,14,16-17H,7-11H2,1H3/t12-,14+/m1/s1
InChIKeyGLFKAJGJEHEVAH-OCCSQVGLSA-N
XLogP3.18
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,3R)-1-(4-phenylsulfanylthian-4-yl)butane-1,3-diol?
The IUPAC name of (1S,3R)-1-(4-phenylsulfanylthian-4-yl)butane-1,3-diol (CID 10902613) is (1S,3R)-1-(4-phenylsulfanylthian-4-yl)butane-1,3-diol.
What is the SMILES notation for (1S,3R)-1-(4-phenylsulfanylthian-4-yl)butane-1,3-diol?
The canonical SMILES for (1S,3R)-1-(4-phenylsulfanylthian-4-yl)butane-1,3-diol is C[C@@H](O)C[C@H](O)C1(Sc2ccccc2)CCSCC1.
What is the InChIKey of (1S,3R)-1-(4-phenylsulfanylthian-4-yl)butane-1,3-diol?
The InChIKey is GLFKAJGJEHEVAH-OCCSQVGLSA-N. The full InChI is InChI=1S/C15H22O2S2/c1-12(16)11-14(17)15(7-9-18-10-8-15)19-13-5-3-2-4-6-13/h2-6,12,14,16-17H,7-11H2,1H3/t12-,14+/m1/s1.
What are the key properties of (1S,3R)-1-(4-phenylsulfanylthian-4-yl)butane-1,3-diol?
(1S,3R)-1-(4-phenylsulfanylthian-4-yl)butane-1,3-diol has a molecular weight of 298.47 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-1-(4-phenylsulfanylthian-4-yl)butane-1,3-diol is sourced from PubChem (CID 10902613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).