3-phenylpropanethioic S-acid;3-phenyl-1-sulfonylpropan-1-ol

C18H20O4S2 — CID 159424009

IUPAC3-phenylpropanethioic S-acid;3-phenyl-1-sulfonylpropan-1-ol
SMILESO=C(S)CCc1ccccc1.O=S(=O)=C(O)CCc1ccccc1
InChIInChI=1S/C9H10O3S.C9H10OS/c10-9(13(11)12)7-6-8-4-2-1-3-5-8;10-9(11)7-6-8-4-2-1-3-5-8/h1-5,10H,6-7H2;1-5H,6-7H2,(H,10,11)
InChIKeyLQCQNEKQALWPGO-UHFFFAOYSA-N
MW364.49 g/mol
LogP3.26
Rot. Bonds6

About 3-phenylpropanethioic S-acid;3-phenyl-1-sulfonylpropan-1-ol

3-phenylpropanethioic S-acid;3-phenyl-1-sulfonylpropan-1-ol (PubChem CID 159424009) has the molecular formula C18H20O4S2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 3-phenylpropanethioic S-acid;3-phenyl-1-sulfonylpropan-1-ol.

Molecular Properties

Compound Name3-phenylpropanethioic S-acid;3-phenyl-1-sulfonylpropan-1-ol
PubChem CID159424009
Molecular FormulaC18H20O4S2
Molecular Weight364.49 g/mol
Exact Mass364.08
IUPAC Name3-phenylpropanethioic S-acid;3-phenyl-1-sulfonylpropan-1-ol
SMILESO=C(S)CCc1ccccc1.O=S(=O)=C(O)CCc1ccccc1
InChIInChI=1S/C9H10O3S.C9H10OS/c10-9(13(11)12)7-6-8-4-2-1-3-5-8;10-9(11)7-6-8-4-2-1-3-5-8/h1-5,10H,6-7H2;1-5H,6-7H2,(H,10,11)
InChIKeyLQCQNEKQALWPGO-UHFFFAOYSA-N
XLogP3.26
TPSA71.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-phenylpropanethioic S-acid;3-phenyl-1-sulfonylpropan-1-ol?
The IUPAC name of 3-phenylpropanethioic S-acid;3-phenyl-1-sulfonylpropan-1-ol (CID 159424009) is 3-phenylpropanethioic S-acid;3-phenyl-1-sulfonylpropan-1-ol.
What is the SMILES notation for 3-phenylpropanethioic S-acid;3-phenyl-1-sulfonylpropan-1-ol?
The canonical SMILES for 3-phenylpropanethioic S-acid;3-phenyl-1-sulfonylpropan-1-ol is O=C(S)CCc1ccccc1.O=S(=O)=C(O)CCc1ccccc1.
What is the InChIKey of 3-phenylpropanethioic S-acid;3-phenyl-1-sulfonylpropan-1-ol?
The InChIKey is LQCQNEKQALWPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3S.C9H10OS/c10-9(13(11)12)7-6-8-4-2-1-3-5-8;10-9(11)7-6-8-4-2-1-3-5-8/h1-5,10H,6-7H2;1-5H,6-7H2,(H,10,11).
What are the key properties of 3-phenylpropanethioic S-acid;3-phenyl-1-sulfonylpropan-1-ol?
3-phenylpropanethioic S-acid;3-phenyl-1-sulfonylpropan-1-ol has a molecular weight of 364.49 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropanethioic S-acid;3-phenyl-1-sulfonylpropan-1-ol is sourced from PubChem (CID 159424009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).