[(1S)-1-hydroxy-1-phenylethyl]sulfanylformic acid

C9H10O3S — CID 163821470

IUPAC[(1S)-1-hydroxy-1-phenylethyl]sulfanylformic acid
SMILESC[C@](O)(SC(=O)O)c1ccccc1
InChIInChI=1S/C9H10O3S/c1-9(12,13-8(10)11)7-5-3-2-4-6-7/h2-6,12H,1H3,(H,10,11)/t9-/m0/s1
InChIKeyNVUPYQYDJICXKH-VIFPVBQESA-N
MW198.24 g/mol
LogP2.26
Rot. Bonds2

About [(1S)-1-hydroxy-1-phenylethyl]sulfanylformic acid

[(1S)-1-hydroxy-1-phenylethyl]sulfanylformic acid (PubChem CID 163821470) has the molecular formula C9H10O3S and a molecular weight of 198.24 g/mol. Its IUPAC name is [(1S)-1-hydroxy-1-phenylethyl]sulfanylformic acid.

Molecular Properties

Compound Name[(1S)-1-hydroxy-1-phenylethyl]sulfanylformic acid
PubChem CID163821470
Molecular FormulaC9H10O3S
Molecular Weight198.24 g/mol
Exact Mass198.04
IUPAC Name[(1S)-1-hydroxy-1-phenylethyl]sulfanylformic acid
SMILESC[C@](O)(SC(=O)O)c1ccccc1
InChIInChI=1S/C9H10O3S/c1-9(12,13-8(10)11)7-5-3-2-4-6-7/h2-6,12H,1H3,(H,10,11)/t9-/m0/s1
InChIKeyNVUPYQYDJICXKH-VIFPVBQESA-N
XLogP2.26
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-hydroxy-2-phenylpropanoic acid
CID 736858
ethane;2-hydroxy-2,2-diphenylacetic acid
CID 143307418
S-(2-phenylpropan-2-yl) chloromethanethioate
CID 13089654
3-hydroxy-2,2-dimethyl-3-phenylbutanoic acid
CID 12570468
(2S)-2-hydroxy-2-phenylpropanoate
CID 6932633
(2S)-2-hydroxy-4,4-dimethyl-2-phenylpentan-3-one
CID 13275946
2-hydroxy-2-methylpropanoic acid;2-hydroxy-2-phenylpropanoic acid
CID 70572731
(3S,4R)-3-amino-4-hydroxy-4-phenylpentan-2-one
CID 122674877
CID 161419410
CID 161419410
(2S,4R)-2,4-diphenylpentane-2,4-diol
CID 139037078
(2R,3R)-2,3-dihydroxy-2,3-diphenylbutanedioic acid
CID 101336799
magnesium;hydride;2-phenylpropan-2-ol
CID 175301380

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-hydroxy-1-phenylethyl]sulfanylformic acid?
The IUPAC name of [(1S)-1-hydroxy-1-phenylethyl]sulfanylformic acid (CID 163821470) is [(1S)-1-hydroxy-1-phenylethyl]sulfanylformic acid.
What is the SMILES notation for [(1S)-1-hydroxy-1-phenylethyl]sulfanylformic acid?
The canonical SMILES for [(1S)-1-hydroxy-1-phenylethyl]sulfanylformic acid is C[C@](O)(SC(=O)O)c1ccccc1.
What is the InChIKey of [(1S)-1-hydroxy-1-phenylethyl]sulfanylformic acid?
The InChIKey is NVUPYQYDJICXKH-VIFPVBQESA-N. The full InChI is InChI=1S/C9H10O3S/c1-9(12,13-8(10)11)7-5-3-2-4-6-7/h2-6,12H,1H3,(H,10,11)/t9-/m0/s1.
What are the key properties of [(1S)-1-hydroxy-1-phenylethyl]sulfanylformic acid?
[(1S)-1-hydroxy-1-phenylethyl]sulfanylformic acid has a molecular weight of 198.24 g/mol, XLogP of 2.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-hydroxy-1-phenylethyl]sulfanylformic acid is sourced from PubChem (CID 163821470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).