S-(7-bromo-1-phenyloct-7-en-3-yl) ethanethioate

C16H21BrOS — CID 101491815

IUPACS-(7-bromo-1-phenyloct-7-en-3-yl) ethanethioate
SMILESC=C(Br)CCCC(CCc1ccccc1)SC(C)=O
InChIInChI=1S/C16H21BrOS/c1-13(17)7-6-10-16(19-14(2)18)12-11-15-8-4-3-5-9-15/h3-5,8-9,16H,1,6-7,10-12H2,2H3
InChIKeyGENKBVKULZOOBG-UHFFFAOYSA-N
MW341.31 g/mol
LogP5.35
Rot. Bonds8

About S-(7-bromo-1-phenyloct-7-en-3-yl) ethanethioate

S-(7-bromo-1-phenyloct-7-en-3-yl) ethanethioate (PubChem CID 101491815) has the molecular formula C16H21BrOS and a molecular weight of 341.31 g/mol. Its IUPAC name is S-(7-bromo-1-phenyloct-7-en-3-yl) ethanethioate.

Molecular Properties

Compound NameS-(7-bromo-1-phenyloct-7-en-3-yl) ethanethioate
PubChem CID101491815
Molecular FormulaC16H21BrOS
Molecular Weight341.31 g/mol
Exact Mass340.05
IUPAC NameS-(7-bromo-1-phenyloct-7-en-3-yl) ethanethioate
SMILESC=C(Br)CCCC(CCc1ccccc1)SC(C)=O
InChIInChI=1S/C16H21BrOS/c1-13(17)7-6-10-16(19-14(2)18)12-11-15-8-4-3-5-9-15/h3-5,8-9,16H,1,6-7,10-12H2,2H3
InChIKeyGENKBVKULZOOBG-UHFFFAOYSA-N
XLogP5.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.31
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

S-(5-phenylpent-1-en-3-yl) ethanethioate
CID 15536305
(4S)-4-hydroxy-3-methylidene-6-phenylhexan-2-one
CID 100977771
1,9-diphenylnonan-5-one
CID 23467830
3-(8-phenyloctan-3-ylsulfanyl)propanoic acid
CID 174249496
5-bromo-1-phenylhex-5-ene-3-thiolate
CID 135039545
8-methyl-1-phenyl-7-propan-2-ylnonan-3-one
CID 167622753
5-phenylpentan-2-one
CID 16701
4-[8-methyl-1-[2-(5-phenylpentoxy)phenyl]non-8-en-3-yl]sulfanylbenzoic acid
CID 142049545
S-(3-phenylpropyl) ethanethioate
CID 11008825
6-chloro-8-iodo-1-phenylnon-8-en-3-one
CID 122389524
5-[2-(8-phenyloctyl)phenyl]nonanedioic acid
CID 57285894
6-hydroxy-3-(2-phenylethyl)hexan-2-one
CID 174363911

Frequently Asked Questions

What is the IUPAC name of S-(7-bromo-1-phenyloct-7-en-3-yl) ethanethioate?
The IUPAC name of S-(7-bromo-1-phenyloct-7-en-3-yl) ethanethioate (CID 101491815) is S-(7-bromo-1-phenyloct-7-en-3-yl) ethanethioate.
What is the SMILES notation for S-(7-bromo-1-phenyloct-7-en-3-yl) ethanethioate?
The canonical SMILES for S-(7-bromo-1-phenyloct-7-en-3-yl) ethanethioate is C=C(Br)CCCC(CCc1ccccc1)SC(C)=O.
What is the InChIKey of S-(7-bromo-1-phenyloct-7-en-3-yl) ethanethioate?
The InChIKey is GENKBVKULZOOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrOS/c1-13(17)7-6-10-16(19-14(2)18)12-11-15-8-4-3-5-9-15/h3-5,8-9,16H,1,6-7,10-12H2,2H3.
What are the key properties of S-(7-bromo-1-phenyloct-7-en-3-yl) ethanethioate?
S-(7-bromo-1-phenyloct-7-en-3-yl) ethanethioate has a molecular weight of 341.31 g/mol, XLogP of 5.35, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(7-bromo-1-phenyloct-7-en-3-yl) ethanethioate is sourced from PubChem (CID 101491815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).