S-[(2R,3R)-3-hydroxybutan-2-yl] benzenecarbothioate

C11H14O2S — CID 135044826

IUPACS-[(2R,3R)-3-hydroxybutan-2-yl] benzenecarbothioate
SMILESC[C@@H](O)[C@@H](C)SC(=O)c1ccccc1
InChIInChI=1S/C11H14O2S/c1-8(12)9(2)14-11(13)10-6-4-3-5-7-10/h3-9,12H,1-2H3/t8-,9-/m1/s1
InChIKeyLVNORPQQMKNUCU-RKDXNWHRSA-N
MW210.30 g/mol
LogP2.33
Rot. Bonds3

About S-[(2R,3R)-3-hydroxybutan-2-yl] benzenecarbothioate

S-[(2R,3R)-3-hydroxybutan-2-yl] benzenecarbothioate (PubChem CID 135044826) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is S-[(2R,3R)-3-hydroxybutan-2-yl] benzenecarbothioate.

Molecular Properties

Compound NameS-[(2R,3R)-3-hydroxybutan-2-yl] benzenecarbothioate
PubChem CID135044826
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC NameS-[(2R,3R)-3-hydroxybutan-2-yl] benzenecarbothioate
SMILESC[C@@H](O)[C@@H](C)SC(=O)c1ccccc1
InChIInChI=1S/C11H14O2S/c1-8(12)9(2)14-11(13)10-6-4-3-5-7-10/h3-9,12H,1-2H3/t8-,9-/m1/s1
InChIKeyLVNORPQQMKNUCU-RKDXNWHRSA-N
XLogP2.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[(2R,3R)-3-hydroxybutan-2-yl] benzenecarbothioate?
The IUPAC name of S-[(2R,3R)-3-hydroxybutan-2-yl] benzenecarbothioate (CID 135044826) is S-[(2R,3R)-3-hydroxybutan-2-yl] benzenecarbothioate.
What is the SMILES notation for S-[(2R,3R)-3-hydroxybutan-2-yl] benzenecarbothioate?
The canonical SMILES for S-[(2R,3R)-3-hydroxybutan-2-yl] benzenecarbothioate is C[C@@H](O)[C@@H](C)SC(=O)c1ccccc1.
What is the InChIKey of S-[(2R,3R)-3-hydroxybutan-2-yl] benzenecarbothioate?
The InChIKey is LVNORPQQMKNUCU-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H14O2S/c1-8(12)9(2)14-11(13)10-6-4-3-5-7-10/h3-9,12H,1-2H3/t8-,9-/m1/s1.
What are the key properties of S-[(2R,3R)-3-hydroxybutan-2-yl] benzenecarbothioate?
S-[(2R,3R)-3-hydroxybutan-2-yl] benzenecarbothioate has a molecular weight of 210.30 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2R,3R)-3-hydroxybutan-2-yl] benzenecarbothioate is sourced from PubChem (CID 135044826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).