S-benzyl 3-hydroxyhept-6-ynethioate

C14H16O2S — CID 11436589

IUPACS-benzyl 3-hydroxyhept-6-ynethioate
SMILESC#CCCC(O)CC(=O)SCc1ccccc1
InChIInChI=1S/C14H16O2S/c1-2-3-9-13(15)10-14(16)17-11-12-7-5-4-6-8-12/h1,4-8,13,15H,3,9-11H2
InChIKeyBDFYBBDZSMHVNK-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.61
Rot. Bonds6

About S-benzyl 3-hydroxyhept-6-ynethioate

S-benzyl 3-hydroxyhept-6-ynethioate (PubChem CID 11436589) has the molecular formula C14H16O2S and a molecular weight of 248.35 g/mol. Its IUPAC name is S-benzyl 3-hydroxyhept-6-ynethioate.

Molecular Properties

Compound NameS-benzyl 3-hydroxyhept-6-ynethioate
PubChem CID11436589
Molecular FormulaC14H16O2S
Molecular Weight248.35 g/mol
Exact Mass248.09
IUPAC NameS-benzyl 3-hydroxyhept-6-ynethioate
SMILESC#CCCC(O)CC(=O)SCc1ccccc1
InChIInChI=1S/C14H16O2S/c1-2-3-9-13(15)10-14(16)17-11-12-7-5-4-6-8-12/h1,4-8,13,15H,3,9-11H2
InChIKeyBDFYBBDZSMHVNK-UHFFFAOYSA-N
XLogP2.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-Fluorophenyl)methylsulfanyl]-3-hydroxypentanoic acid
CID 22388909
4-[(4-Fluorophenyl)methylsulfanyl]-3-hydroxybutanoic acid
CID 22388912
S-tert-butyl (3S)-3-hydroxy-5-phenylpentanethioate
CID 10956476
S-tert-butyl (3R)-3-hydroxy-5-phenylpentanethioate
CID 14293173
S-ethyl (E,2S,3R)-3-hydroxy-2-methyl-5-phenylpent-4-enethioate
CID 14871522
S-ethyl (E,2R,3R)-3-hydroxy-2-methyl-5-phenylpent-4-enethioate
CID 14871523
cis-(3R,4S)-3-benzylsulfanyl-4-hydroxycyclohexan-1-one
CID 21573455
cis-(3S,4R)-3-benzylsulfanyl-4-hydroxycyclohexan-1-one
CID 71500750
S-benzyl 3-hydroxy-4-methylpentanethioate
CID 86217533
4-(2-Hydroxyethylsulfanyl)-4-phenylbutan-2-one
CID 101224667
S-benzyl 3-hydroxy-5-phenylpentanethioate
CID 101235590
S-benzyl 3-cyclohexyl-3-hydroxypropanethioate
CID 101235592

Frequently Asked Questions

What is the IUPAC name of S-benzyl 3-hydroxyhept-6-ynethioate?
The IUPAC name of S-benzyl 3-hydroxyhept-6-ynethioate (CID 11436589) is S-benzyl 3-hydroxyhept-6-ynethioate.
What is the SMILES notation for S-benzyl 3-hydroxyhept-6-ynethioate?
The canonical SMILES for S-benzyl 3-hydroxyhept-6-ynethioate is C#CCCC(O)CC(=O)SCc1ccccc1.
What is the InChIKey of S-benzyl 3-hydroxyhept-6-ynethioate?
The InChIKey is BDFYBBDZSMHVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2S/c1-2-3-9-13(15)10-14(16)17-11-12-7-5-4-6-8-12/h1,4-8,13,15H,3,9-11H2.
What are the key properties of S-benzyl 3-hydroxyhept-6-ynethioate?
S-benzyl 3-hydroxyhept-6-ynethioate has a molecular weight of 248.35 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-benzyl 3-hydroxyhept-6-ynethioate is sourced from PubChem (CID 11436589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).