(5-methoxy-5-oxo-1-phenylpentyl)-di(propan-2-yl)sulfanium

C18H29O2S+ — CID 135036377

IUPAC(5-methoxy-5-oxo-1-phenylpentyl)-di(propan-2-yl)sulfanium
SMILESCOC(=O)CCCC(c1ccccc1)[S+](C(C)C)C(C)C
InChIInChI=1S/C18H29O2S/c1-14(2)21(15(3)4)17(12-9-13-18(19)20-5)16-10-7-6-8-11-16/h6-8,10-11,14-15,17H,9,12-13H2,1-5H3/q+1
InChIKeyRCUCRCIPBYKWDR-UHFFFAOYSA-N
MW309.50 g/mol
LogP4.51
Rot. Bonds8

About (5-methoxy-5-oxo-1-phenylpentyl)-di(propan-2-yl)sulfanium

(5-methoxy-5-oxo-1-phenylpentyl)-di(propan-2-yl)sulfanium (PubChem CID 135036377) has the molecular formula C18H29O2S+ and a molecular weight of 309.50 g/mol. Its IUPAC name is (5-methoxy-5-oxo-1-phenylpentyl)-di(propan-2-yl)sulfanium.

Molecular Properties

Compound Name(5-methoxy-5-oxo-1-phenylpentyl)-di(propan-2-yl)sulfanium
PubChem CID135036377
Molecular FormulaC18H29O2S+
Molecular Weight309.50 g/mol
Exact Mass309.19
IUPAC Name(5-methoxy-5-oxo-1-phenylpentyl)-di(propan-2-yl)sulfanium
SMILESCOC(=O)CCCC(c1ccccc1)[S+](C(C)C)C(C)C
InChIInChI=1S/C18H29O2S/c1-14(2)21(15(3)4)17(12-9-13-18(19)20-5)16-10-7-6-8-11-16/h6-8,10-11,14-15,17H,9,12-13H2,1-5H3/q+1
InChIKeyRCUCRCIPBYKWDR-UHFFFAOYSA-N
XLogP4.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.50
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-phenylpropionate
CID 7643
6,8-Bis((phenylmethyl)thio)octanoic acid
CID 24770514
Methyl 4-Phenylbutyrate
CID 281254
Ethyl 2-ethyl-3-phenylpropanoate
CID 62469
2-Benzyl-5-sulfanylpentanoic acid
CID 9920926
3-(Benzylsulfanyl)-4-hydroxy-6,6-dipentyl-5,6-dihydro-pyran-2-one
CID 53843332
(R)-2-Acetylsulfanyl-3-biphenyl-4-yl-propionic acid
CID 9948275
2-Mercaptomethyl-5-phenyl-pentanoic acid
CID 44383356
Methyl 3-[3-(3-methoxy-3-oxopropyl)phenyl]propanoate
CID 594175
Thiospasmin
CID 71525
Methyl 3-(benzylthio)propionate
CID 220052
(S)-2-acetylthio-3-phenylpropanoic acid
CID 10176891

Frequently Asked Questions

What is the IUPAC name of (5-methoxy-5-oxo-1-phenylpentyl)-di(propan-2-yl)sulfanium?
The IUPAC name of (5-methoxy-5-oxo-1-phenylpentyl)-di(propan-2-yl)sulfanium (CID 135036377) is (5-methoxy-5-oxo-1-phenylpentyl)-di(propan-2-yl)sulfanium.
What is the SMILES notation for (5-methoxy-5-oxo-1-phenylpentyl)-di(propan-2-yl)sulfanium?
The canonical SMILES for (5-methoxy-5-oxo-1-phenylpentyl)-di(propan-2-yl)sulfanium is COC(=O)CCCC(c1ccccc1)[S+](C(C)C)C(C)C.
What is the InChIKey of (5-methoxy-5-oxo-1-phenylpentyl)-di(propan-2-yl)sulfanium?
The InChIKey is RCUCRCIPBYKWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29O2S/c1-14(2)21(15(3)4)17(12-9-13-18(19)20-5)16-10-7-6-8-11-16/h6-8,10-11,14-15,17H,9,12-13H2,1-5H3/q+1.
What are the key properties of (5-methoxy-5-oxo-1-phenylpentyl)-di(propan-2-yl)sulfanium?
(5-methoxy-5-oxo-1-phenylpentyl)-di(propan-2-yl)sulfanium has a molecular weight of 309.50 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-5-oxo-1-phenylpentyl)-di(propan-2-yl)sulfanium is sourced from PubChem (CID 135036377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).