(E,2R,5R)-5-methylsulfanyltridec-3-en-2-ol

C14H28OS — CID 11368560

IUPAC(E,2R,5R)-5-methylsulfanyltridec-3-en-2-ol
SMILESCCCCCCCC[C@H](/C=C/[C@@H](C)O)SC
InChIInChI=1S/C14H28OS/c1-4-5-6-7-8-9-10-14(16-3)12-11-13(2)15/h11-15H,4-10H2,1-3H3/b12-11+/t13-,14-/m1/s1
InChIKeyYMSUGLNCNWBLNC-MRUDHYOASA-N
MW244.44 g/mol
LogP4.41
Rot. Bonds10

About (E,2R,5R)-5-methylsulfanyltridec-3-en-2-ol

(E,2R,5R)-5-methylsulfanyltridec-3-en-2-ol (PubChem CID 11368560) has the molecular formula C14H28OS and a molecular weight of 244.44 g/mol. Its IUPAC name is (E,2R,5R)-5-methylsulfanyltridec-3-en-2-ol.

Molecular Properties

Compound Name(E,2R,5R)-5-methylsulfanyltridec-3-en-2-ol
PubChem CID11368560
Molecular FormulaC14H28OS
Molecular Weight244.44 g/mol
Exact Mass244.19
IUPAC Name(E,2R,5R)-5-methylsulfanyltridec-3-en-2-ol
SMILESCCCCCCCC[C@H](/C=C/[C@@H](C)O)SC
InChIInChI=1S/C14H28OS/c1-4-5-6-7-8-9-10-14(16-3)12-11-13(2)15/h11-15H,4-10H2,1-3H3/b12-11+/t13-,14-/m1/s1
InChIKeyYMSUGLNCNWBLNC-MRUDHYOASA-N
XLogP4.41
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.44
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,2R,5R)-5-methylsulfanyltridec-3-en-2-ol?
The IUPAC name of (E,2R,5R)-5-methylsulfanyltridec-3-en-2-ol (CID 11368560) is (E,2R,5R)-5-methylsulfanyltridec-3-en-2-ol.
What is the SMILES notation for (E,2R,5R)-5-methylsulfanyltridec-3-en-2-ol?
The canonical SMILES for (E,2R,5R)-5-methylsulfanyltridec-3-en-2-ol is CCCCCCCC[C@H](/C=C/[C@@H](C)O)SC.
What is the InChIKey of (E,2R,5R)-5-methylsulfanyltridec-3-en-2-ol?
The InChIKey is YMSUGLNCNWBLNC-MRUDHYOASA-N. The full InChI is InChI=1S/C14H28OS/c1-4-5-6-7-8-9-10-14(16-3)12-11-13(2)15/h11-15H,4-10H2,1-3H3/b12-11+/t13-,14-/m1/s1.
What are the key properties of (E,2R,5R)-5-methylsulfanyltridec-3-en-2-ol?
(E,2R,5R)-5-methylsulfanyltridec-3-en-2-ol has a molecular weight of 244.44 g/mol, XLogP of 4.41, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,5R)-5-methylsulfanyltridec-3-en-2-ol is sourced from PubChem (CID 11368560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).