3-phenylpropyl methanesulfinate

C10H14O2S — CID 71350800

IUPAC3-phenylpropyl methanesulfinate
SMILESCS(=O)OCCCc1ccccc1
InChIInChI=1S/C10H14O2S/c1-13(11)12-9-5-8-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3
InChIKeyDOLLYQMFYVIQQU-UHFFFAOYSA-N
MW198.29 g/mol
LogP1.93
Rot. Bonds5

About 3-phenylpropyl methanesulfinate

3-phenylpropyl methanesulfinate (PubChem CID 71350800) has the molecular formula C10H14O2S and a molecular weight of 198.29 g/mol. Its IUPAC name is 3-phenylpropyl methanesulfinate.

Molecular Properties

Compound Name3-phenylpropyl methanesulfinate
PubChem CID71350800
Molecular FormulaC10H14O2S
Molecular Weight198.29 g/mol
Exact Mass198.07
IUPAC Name3-phenylpropyl methanesulfinate
SMILESCS(=O)OCCCc1ccccc1
InChIInChI=1S/C10H14O2S/c1-13(11)12-9-5-8-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3
InChIKeyDOLLYQMFYVIQQU-UHFFFAOYSA-N
XLogP1.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 19089
CID 19089
CID 22336876
CID 22336876
CID 74556
CID 74556
CID 138395832
CID 138395832
CID 11447235
CID 11447235
CID 11816502
CID 11816502
CID 79929
CID 79929
CID 24761702
CID 24761702
CID 19108665
CID 19108665
CID 24761746
CID 24761746
CID 576410
CID 576410
CID 21946613
CID 21946613

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl methanesulfinate?
The IUPAC name of 3-phenylpropyl methanesulfinate (CID 71350800) is 3-phenylpropyl methanesulfinate.
What is the SMILES notation for 3-phenylpropyl methanesulfinate?
The canonical SMILES for 3-phenylpropyl methanesulfinate is CS(=O)OCCCc1ccccc1.
What is the InChIKey of 3-phenylpropyl methanesulfinate?
The InChIKey is DOLLYQMFYVIQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2S/c1-13(11)12-9-5-8-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3.
What are the key properties of 3-phenylpropyl methanesulfinate?
3-phenylpropyl methanesulfinate has a molecular weight of 198.29 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl methanesulfinate is sourced from PubChem (CID 71350800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).