(3S)-3-thiophen-2-ylbutane-1,3-diol

C8H12O2S — CID 132990765

IUPAC(3S)-3-thiophen-2-ylbutane-1,3-diol
SMILESC[C@](O)(CCO)c1cccs1
InChIInChI=1S/C8H12O2S/c1-8(10,4-5-9)7-3-2-6-11-7/h2-3,6,9-10H,4-5H2,1H3/t8-/m0/s1
InChIKeySZXUXEPWYJSRLS-QMMMGPOBSA-N
MW172.25 g/mol
LogP1.34
Rot. Bonds3

About (3S)-3-thiophen-2-ylbutane-1,3-diol

(3S)-3-thiophen-2-ylbutane-1,3-diol (PubChem CID 132990765) has the molecular formula C8H12O2S and a molecular weight of 172.25 g/mol. Its IUPAC name is (3S)-3-thiophen-2-ylbutane-1,3-diol.

Molecular Properties

Compound Name(3S)-3-thiophen-2-ylbutane-1,3-diol
PubChem CID132990765
Molecular FormulaC8H12O2S
Molecular Weight172.25 g/mol
Exact Mass172.06
IUPAC Name(3S)-3-thiophen-2-ylbutane-1,3-diol
SMILESC[C@](O)(CCO)c1cccs1
InChIInChI=1S/C8H12O2S/c1-8(10,4-5-9)7-3-2-6-11-7/h2-3,6,9-10H,4-5H2,1H3/t8-/m0/s1
InChIKeySZXUXEPWYJSRLS-QMMMGPOBSA-N
XLogP1.34
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-thiophen-2-ylbutane-1,3-diol?
The IUPAC name of (3S)-3-thiophen-2-ylbutane-1,3-diol (CID 132990765) is (3S)-3-thiophen-2-ylbutane-1,3-diol.
What is the SMILES notation for (3S)-3-thiophen-2-ylbutane-1,3-diol?
The canonical SMILES for (3S)-3-thiophen-2-ylbutane-1,3-diol is C[C@](O)(CCO)c1cccs1.
What is the InChIKey of (3S)-3-thiophen-2-ylbutane-1,3-diol?
The InChIKey is SZXUXEPWYJSRLS-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H12O2S/c1-8(10,4-5-9)7-3-2-6-11-7/h2-3,6,9-10H,4-5H2,1H3/t8-/m0/s1.
What are the key properties of (3S)-3-thiophen-2-ylbutane-1,3-diol?
(3S)-3-thiophen-2-ylbutane-1,3-diol has a molecular weight of 172.25 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-thiophen-2-ylbutane-1,3-diol is sourced from PubChem (CID 132990765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).