phenyl butanoate;bis(2-sulfanyldecanoic acid)

C30H52O6S2 — CID 174299945

IUPACphenyl butanoate;bis(2-sulfanyldecanoic acid)
SMILESCCCC(=O)Oc1ccccc1.CCCCCCCCC(S)C(=O)O.CCCCCCCCC(S)C(=O)O
InChIInChI=1S/2C10H20O2S.C10H12O2/c2*1-2-3-4-5-6-7-8-9(13)10(11)12;1-2-6-10(11)12-9-7-4-3-5-8-9/h2*9,13H,2-8H2,1H3,(H,11,12);3-5,7-8H,2,6H2,1H3
InChIKeyQEUCFRPCZCRWSO-UHFFFAOYSA-N
MW572.87 g/mol
LogP8.63
Rot. Bonds19

About phenyl butanoate;bis(2-sulfanyldecanoic acid)

phenyl butanoate;bis(2-sulfanyldecanoic acid) (PubChem CID 174299945) has the molecular formula C30H52O6S2 and a molecular weight of 572.87 g/mol. Its IUPAC name is phenyl butanoate;bis(2-sulfanyldecanoic acid).

Molecular Properties

Compound Namephenyl butanoate;bis(2-sulfanyldecanoic acid)
PubChem CID174299945
Molecular FormulaC30H52O6S2
Molecular Weight572.87 g/mol
Exact Mass572.32
IUPAC Namephenyl butanoate;bis(2-sulfanyldecanoic acid)
SMILESCCCC(=O)Oc1ccccc1.CCCCCCCCC(S)C(=O)O.CCCCCCCCC(S)C(=O)O
InChIInChI=1S/2C10H20O2S.C10H12O2/c2*1-2-3-4-5-6-7-8-9(13)10(11)12;1-2-6-10(11)12-9-7-4-3-5-8-9/h2*9,13H,2-8H2,1H3,(H,11,12);3-5,7-8H,2,6H2,1H3
InChIKeyQEUCFRPCZCRWSO-UHFFFAOYSA-N
XLogP8.63
TPSA100.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.87
LogP ≤ 58.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

phenyl 4-hexyldodecanoate
CID 130176668
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl tridecanoate
CID 54389784
phenyl dopentacontanoate
CID 139682818
phenyl triacontanoate
CID 54018873
phenyl butanoate
CID 20354
alumane;phenyl octadecanoate
CID 173442753
mercury;phenyl octadecanoate
CID 158061503
alumane;phenyl butanoate
CID 174579212
phenyl butanoate;zirconium
CID 175596905
2-sulfanylicosanoic acid
CID 18417186

Frequently Asked Questions

What is the IUPAC name of phenyl butanoate;bis(2-sulfanyldecanoic acid)?
The IUPAC name of phenyl butanoate;bis(2-sulfanyldecanoic acid) (CID 174299945) is phenyl butanoate;bis(2-sulfanyldecanoic acid).
What is the SMILES notation for phenyl butanoate;bis(2-sulfanyldecanoic acid)?
The canonical SMILES for phenyl butanoate;bis(2-sulfanyldecanoic acid) is CCCC(=O)Oc1ccccc1.CCCCCCCCC(S)C(=O)O.CCCCCCCCC(S)C(=O)O.
What is the InChIKey of phenyl butanoate;bis(2-sulfanyldecanoic acid)?
The InChIKey is QEUCFRPCZCRWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H20O2S.C10H12O2/c2*1-2-3-4-5-6-7-8-9(13)10(11)12;1-2-6-10(11)12-9-7-4-3-5-8-9/h2*9,13H,2-8H2,1H3,(H,11,12);3-5,7-8H,2,6H2,1H3.
What are the key properties of phenyl butanoate;bis(2-sulfanyldecanoic acid)?
phenyl butanoate;bis(2-sulfanyldecanoic acid) has a molecular weight of 572.87 g/mol, XLogP of 8.63, 19 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl butanoate;bis(2-sulfanyldecanoic acid) is sourced from PubChem (CID 174299945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).