(3R)-4-[(2S)-2-phenylsulfanylthian-2-yl]butane-1,3-diol

C15H22O2S2 — CID 10266728

IUPAC(3R)-4-[(2S)-2-phenylsulfanylthian-2-yl]butane-1,3-diol
SMILESOCC[C@@H](O)C[C@@]1(Sc2ccccc2)CCCCS1
InChIInChI=1S/C15H22O2S2/c16-10-8-13(17)12-15(9-4-5-11-18-15)19-14-6-2-1-3-7-14/h1-3,6-7,13,16-17H,4-5,8-12H2/t13-,15+/m1/s1
InChIKeyQFTMJCSBHHHUEN-HIFRSBDPSA-N
MW298.47 g/mol
LogP3.53
Rot. Bonds6

About (3R)-4-[(2S)-2-phenylsulfanylthian-2-yl]butane-1,3-diol

(3R)-4-[(2S)-2-phenylsulfanylthian-2-yl]butane-1,3-diol (PubChem CID 10266728) has the molecular formula C15H22O2S2 and a molecular weight of 298.47 g/mol. Its IUPAC name is (3R)-4-[(2S)-2-phenylsulfanylthian-2-yl]butane-1,3-diol.

Molecular Properties

Compound Name(3R)-4-[(2S)-2-phenylsulfanylthian-2-yl]butane-1,3-diol
PubChem CID10266728
Molecular FormulaC15H22O2S2
Molecular Weight298.47 g/mol
Exact Mass298.11
IUPAC Name(3R)-4-[(2S)-2-phenylsulfanylthian-2-yl]butane-1,3-diol
SMILESOCC[C@@H](O)C[C@@]1(Sc2ccccc2)CCCCS1
InChIInChI=1S/C15H22O2S2/c16-10-8-13(17)12-15(9-4-5-11-18-15)19-14-6-2-1-3-7-14/h1-3,6-7,13,16-17H,4-5,8-12H2/t13-,15+/m1/s1
InChIKeyQFTMJCSBHHHUEN-HIFRSBDPSA-N
XLogP3.53
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(2S)-2-phenylsulfanylthian-2-yl]butane-1,3-diol?
The IUPAC name of (3R)-4-[(2S)-2-phenylsulfanylthian-2-yl]butane-1,3-diol (CID 10266728) is (3R)-4-[(2S)-2-phenylsulfanylthian-2-yl]butane-1,3-diol.
What is the SMILES notation for (3R)-4-[(2S)-2-phenylsulfanylthian-2-yl]butane-1,3-diol?
The canonical SMILES for (3R)-4-[(2S)-2-phenylsulfanylthian-2-yl]butane-1,3-diol is OCC[C@@H](O)C[C@@]1(Sc2ccccc2)CCCCS1.
What is the InChIKey of (3R)-4-[(2S)-2-phenylsulfanylthian-2-yl]butane-1,3-diol?
The InChIKey is QFTMJCSBHHHUEN-HIFRSBDPSA-N. The full InChI is InChI=1S/C15H22O2S2/c16-10-8-13(17)12-15(9-4-5-11-18-15)19-14-6-2-1-3-7-14/h1-3,6-7,13,16-17H,4-5,8-12H2/t13-,15+/m1/s1.
What are the key properties of (3R)-4-[(2S)-2-phenylsulfanylthian-2-yl]butane-1,3-diol?
(3R)-4-[(2S)-2-phenylsulfanylthian-2-yl]butane-1,3-diol has a molecular weight of 298.47 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(2S)-2-phenylsulfanylthian-2-yl]butane-1,3-diol is sourced from PubChem (CID 10266728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).