sulfanyl undec-10-enoate

C11H20O2S — CID 87067735

IUPACsulfanyl undec-10-enoate
SMILESC=CCCCCCCCCC(=O)OS
InChIInChI=1S/C11H20O2S/c1-2-3-4-5-6-7-8-9-10-11(12)13-14/h2,14H,1,3-10H2
InChIKeyYUYZFJWROFQHFU-UHFFFAOYSA-N
MW216.35 g/mol
LogP3.68
Rot. Bonds9

About sulfanyl undec-10-enoate

sulfanyl undec-10-enoate (PubChem CID 87067735) has the molecular formula C11H20O2S and a molecular weight of 216.35 g/mol. Its IUPAC name is sulfanyl undec-10-enoate.

Molecular Properties

Compound Namesulfanyl undec-10-enoate
PubChem CID87067735
Molecular FormulaC11H20O2S
Molecular Weight216.35 g/mol
Exact Mass216.12
IUPAC Namesulfanyl undec-10-enoate
SMILESC=CCCCCCCCCC(=O)OS
InChIInChI=1S/C11H20O2S/c1-2-3-4-5-6-7-8-9-10-11(12)13-14/h2,14H,1,3-10H2
InChIKeyYUYZFJWROFQHFU-UHFFFAOYSA-N
XLogP3.68
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dec-9-eneperoxoic acid
CID 177164421
tricosa-1,22-dien-12-one
CID 86210796
2-dec-9-enoyloxyethyl dec-9-enoate
CID 153465043
silyl hept-6-enoate
CID 154077289
bis(pent-4-enyl) decanedioate
CID 91694638
but-3-enyl hept-6-enoate
CID 86101121
dimethyl octadec-9-enedioate;methyl dec-9-enoate
CID 159471002
prop-2-enoyl undec-10-enoate;zinc
CID 174962739
2-hydroxyethyl dec-9-enoate
CID 87084822
ethyl hept-6-enoate
CID 560341
[(2E)-penta-2,4-dienoyl] hept-6-enoate
CID 174531308
undec-10-enyl 7-undec-10-enoxyheptanoate
CID 140771622

Frequently Asked Questions

What is the IUPAC name of sulfanyl undec-10-enoate?
The IUPAC name of sulfanyl undec-10-enoate (CID 87067735) is sulfanyl undec-10-enoate.
What is the SMILES notation for sulfanyl undec-10-enoate?
The canonical SMILES for sulfanyl undec-10-enoate is C=CCCCCCCCCC(=O)OS.
What is the InChIKey of sulfanyl undec-10-enoate?
The InChIKey is YUYZFJWROFQHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2S/c1-2-3-4-5-6-7-8-9-10-11(12)13-14/h2,14H,1,3-10H2.
What are the key properties of sulfanyl undec-10-enoate?
sulfanyl undec-10-enoate has a molecular weight of 216.35 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sulfanyl undec-10-enoate is sourced from PubChem (CID 87067735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).