[1-(hydroxymethyl)-2-bicyclo[2.2.1]hept-2-enyl]methanol;bis(4-sulfanylpentanoic acid)

C19H34O6S2 — CID 87480148

IUPAC[1-(hydroxymethyl)-2-bicyclo[2.2.1]hept-2-enyl]methanol;bis(4-sulfanylpentanoic acid)
SMILESCC(S)CCC(=O)O.CC(S)CCC(=O)O.OCC1=CC2CCC1(CO)C2
InChIInChI=1S/C9H14O2.2C5H10O2S/c10-5-8-3-7-1-2-9(8,4-7)6-11;2*1-4(8)2-3-5(6)7/h3,7,10-11H,1-2,4-6H2;2*4,8H,2-3H2,1H3,(H,6,7)
InChIKeyMIPPYKDRVJDWNF-UHFFFAOYSA-N
MW422.61 g/mol
LogP3.04
Rot. Bonds8

About [1-(hydroxymethyl)-2-bicyclo[2.2.1]hept-2-enyl]methanol;bis(4-sulfanylpentanoic acid)

[1-(hydroxymethyl)-2-bicyclo[2.2.1]hept-2-enyl]methanol;bis(4-sulfanylpentanoic acid) (PubChem CID 87480148) has the molecular formula C19H34O6S2 and a molecular weight of 422.61 g/mol. Its IUPAC name is [1-(hydroxymethyl)-2-bicyclo[2.2.1]hept-2-enyl]methanol;bis(4-sulfanylpentanoic acid).

Molecular Properties

Compound Name[1-(hydroxymethyl)-2-bicyclo[2.2.1]hept-2-enyl]methanol;bis(4-sulfanylpentanoic acid)
PubChem CID87480148
Molecular FormulaC19H34O6S2
Molecular Weight422.61 g/mol
Exact Mass422.18
IUPAC Name[1-(hydroxymethyl)-2-bicyclo[2.2.1]hept-2-enyl]methanol;bis(4-sulfanylpentanoic acid)
SMILESCC(S)CCC(=O)O.CC(S)CCC(=O)O.OCC1=CC2CCC1(CO)C2
InChIInChI=1S/C9H14O2.2C5H10O2S/c10-5-8-3-7-1-2-9(8,4-7)6-11;2*1-4(8)2-3-5(6)7/h3,7,10-11H,1-2,4-6H2;2*4,8H,2-3H2,1H3,(H,6,7)
InChIKeyMIPPYKDRVJDWNF-UHFFFAOYSA-N
XLogP3.04
TPSA115.06 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.61
LogP ≤ 53.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(hydroxymethyl)-2-bicyclo[2.2.1]hept-2-enyl]methanol;bis(4-sulfanylpentanoic acid)?
The IUPAC name of [1-(hydroxymethyl)-2-bicyclo[2.2.1]hept-2-enyl]methanol;bis(4-sulfanylpentanoic acid) (CID 87480148) is [1-(hydroxymethyl)-2-bicyclo[2.2.1]hept-2-enyl]methanol;bis(4-sulfanylpentanoic acid).
What is the SMILES notation for [1-(hydroxymethyl)-2-bicyclo[2.2.1]hept-2-enyl]methanol;bis(4-sulfanylpentanoic acid)?
The canonical SMILES for [1-(hydroxymethyl)-2-bicyclo[2.2.1]hept-2-enyl]methanol;bis(4-sulfanylpentanoic acid) is CC(S)CCC(=O)O.CC(S)CCC(=O)O.OCC1=CC2CCC1(CO)C2.
What is the InChIKey of [1-(hydroxymethyl)-2-bicyclo[2.2.1]hept-2-enyl]methanol;bis(4-sulfanylpentanoic acid)?
The InChIKey is MIPPYKDRVJDWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2.2C5H10O2S/c10-5-8-3-7-1-2-9(8,4-7)6-11;2*1-4(8)2-3-5(6)7/h3,7,10-11H,1-2,4-6H2;2*4,8H,2-3H2,1H3,(H,6,7).
What are the key properties of [1-(hydroxymethyl)-2-bicyclo[2.2.1]hept-2-enyl]methanol;bis(4-sulfanylpentanoic acid)?
[1-(hydroxymethyl)-2-bicyclo[2.2.1]hept-2-enyl]methanol;bis(4-sulfanylpentanoic acid) has a molecular weight of 422.61 g/mol, XLogP of 3.04, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(hydroxymethyl)-2-bicyclo[2.2.1]hept-2-enyl]methanol;bis(4-sulfanylpentanoic acid) is sourced from PubChem (CID 87480148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).