5-phenyl-3-sulfanylhex-5-en-2-one

C12H14OS — CID 129060444

IUPAC5-phenyl-3-sulfanylhex-5-en-2-one
SMILESC=C(CC(S)C(C)=O)c1ccccc1
InChIInChI=1S/C12H14OS/c1-9(8-12(14)10(2)13)11-6-4-3-5-7-11/h3-7,12,14H,1,8H2,2H3
InChIKeyGJFGVLZAJNKWEY-UHFFFAOYSA-N
MW206.31 g/mol
LogP2.98
Rot. Bonds4

About 5-phenyl-3-sulfanylhex-5-en-2-one

5-phenyl-3-sulfanylhex-5-en-2-one (PubChem CID 129060444) has the molecular formula C12H14OS and a molecular weight of 206.31 g/mol. Its IUPAC name is 5-phenyl-3-sulfanylhex-5-en-2-one.

Molecular Properties

Compound Name5-phenyl-3-sulfanylhex-5-en-2-one
PubChem CID129060444
Molecular FormulaC12H14OS
Molecular Weight206.31 g/mol
Exact Mass206.08
IUPAC Name5-phenyl-3-sulfanylhex-5-en-2-one
SMILESC=C(CC(S)C(C)=O)c1ccccc1
InChIInChI=1S/C12H14OS/c1-9(8-12(14)10(2)13)11-6-4-3-5-7-11/h3-7,12,14H,1,8H2,2H3
InChIKeyGJFGVLZAJNKWEY-UHFFFAOYSA-N
XLogP2.98
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-5-phenylhex-5-en-2-one
CID 129060443
1-amino-3-phenylbut-3-ene-1-thiol
CID 155217883
ethyl (2R)-2-hydroxy-4-phenylpent-4-enoate
CID 11020407
(2R)-2-methyl-4-phenylpent-4-en-1-ol
CID 10535285
propan-2-yl (2R)-2-hydroxy-4-phenylpent-4-enoate
CID 102028913
triethyl 4-phenylpent-4-ene-1,1,2-tricarboxylate
CID 162400604
ethyl 2-fluoro-4-phenylpent-4-enoate
CID 166658649
2-hydroxy-4-phenylpent-4-enal
CID 134964349
3-phenylbut-3-enoic acid
CID 10702134
3-methyl-4-phenylpent-4-en-2-one
CID 130028619
(1R)-1,3-diphenylbut-3-en-1-ol
CID 101158023
hex-1-en-2-ylbenzene;propan-2-one
CID 142095367

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-3-sulfanylhex-5-en-2-one?
The IUPAC name of 5-phenyl-3-sulfanylhex-5-en-2-one (CID 129060444) is 5-phenyl-3-sulfanylhex-5-en-2-one.
What is the SMILES notation for 5-phenyl-3-sulfanylhex-5-en-2-one?
The canonical SMILES for 5-phenyl-3-sulfanylhex-5-en-2-one is C=C(CC(S)C(C)=O)c1ccccc1.
What is the InChIKey of 5-phenyl-3-sulfanylhex-5-en-2-one?
The InChIKey is GJFGVLZAJNKWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14OS/c1-9(8-12(14)10(2)13)11-6-4-3-5-7-11/h3-7,12,14H,1,8H2,2H3.
What are the key properties of 5-phenyl-3-sulfanylhex-5-en-2-one?
5-phenyl-3-sulfanylhex-5-en-2-one has a molecular weight of 206.31 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-3-sulfanylhex-5-en-2-one is sourced from PubChem (CID 129060444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).