(E)-1-(4-methoxyphenyl)-5,5-bis(methylsulfanyl)pent-1-en-3-one

C14H18O2S2 — CID 14642894

IUPAC(E)-1-(4-methoxyphenyl)-5,5-bis(methylsulfanyl)pent-1-en-3-one
SMILESCOc1ccc(/C=C/C(=O)CC(SC)SC)cc1
InChIInChI=1S/C14H18O2S2/c1-16-13-8-5-11(6-9-13)4-7-12(15)10-14(17-2)18-3/h4-9,14H,10H2,1-3H3/b7-4+
InChIKeyPBVCIKJCDLSCNS-QPJJXVBHSA-N
MW282.43 g/mol
LogP3.72
Rot. Bonds7

About (E)-1-(4-methoxyphenyl)-5,5-bis(methylsulfanyl)pent-1-en-3-one

(E)-1-(4-methoxyphenyl)-5,5-bis(methylsulfanyl)pent-1-en-3-one (PubChem CID 14642894) has the molecular formula C14H18O2S2 and a molecular weight of 282.43 g/mol. Its IUPAC name is (E)-1-(4-methoxyphenyl)-5,5-bis(methylsulfanyl)pent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-(4-methoxyphenyl)-5,5-bis(methylsulfanyl)pent-1-en-3-one
PubChem CID14642894
Molecular FormulaC14H18O2S2
Molecular Weight282.43 g/mol
Exact Mass282.07
IUPAC Name(E)-1-(4-methoxyphenyl)-5,5-bis(methylsulfanyl)pent-1-en-3-one
SMILESCOc1ccc(/C=C/C(=O)CC(SC)SC)cc1
InChIInChI=1S/C14H18O2S2/c1-16-13-8-5-11(6-9-13)4-7-12(15)10-14(17-2)18-3/h4-9,14H,10H2,1-3H3/b7-4+
InChIKeyPBVCIKJCDLSCNS-QPJJXVBHSA-N
XLogP3.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-iodo-4-(4-methoxyphenyl)but-3-en-2-one
CID 102521319
azane;3-(4-methoxyphenyl)prop-2-enoic acid
CID 69170701
(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516
5-(4-methoxyphenyl)-1,1-bis(methylsulfanyl)penta-1,4-dien-3-one
CID 71326301
(E)-1-(4-methoxyphenyl)-5-[(2-methylpropan-2-yl)oxy]-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one
CID 134932441
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
CID 59090938
CID 59090938
CID 69129935
CID 69129935
(E)-1,1-dimethoxy-4-(4-methoxyphenyl)but-3-en-2-one
CID 23258829
4-[3-(4-methoxyphenyl)prop-2-enoyloxy]but-2-ynyl 3-(4-methoxyphenyl)prop-2-enoate
CID 5113782
(E)-1-(4-methoxyphenyl)-5-phenylpent-1-en-3-one
CID 162400827

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-methoxyphenyl)-5,5-bis(methylsulfanyl)pent-1-en-3-one?
The IUPAC name of (E)-1-(4-methoxyphenyl)-5,5-bis(methylsulfanyl)pent-1-en-3-one (CID 14642894) is (E)-1-(4-methoxyphenyl)-5,5-bis(methylsulfanyl)pent-1-en-3-one.
What is the SMILES notation for (E)-1-(4-methoxyphenyl)-5,5-bis(methylsulfanyl)pent-1-en-3-one?
The canonical SMILES for (E)-1-(4-methoxyphenyl)-5,5-bis(methylsulfanyl)pent-1-en-3-one is COc1ccc(/C=C/C(=O)CC(SC)SC)cc1.
What is the InChIKey of (E)-1-(4-methoxyphenyl)-5,5-bis(methylsulfanyl)pent-1-en-3-one?
The InChIKey is PBVCIKJCDLSCNS-QPJJXVBHSA-N. The full InChI is InChI=1S/C14H18O2S2/c1-16-13-8-5-11(6-9-13)4-7-12(15)10-14(17-2)18-3/h4-9,14H,10H2,1-3H3/b7-4+.
What are the key properties of (E)-1-(4-methoxyphenyl)-5,5-bis(methylsulfanyl)pent-1-en-3-one?
(E)-1-(4-methoxyphenyl)-5,5-bis(methylsulfanyl)pent-1-en-3-one has a molecular weight of 282.43 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methoxyphenyl)-5,5-bis(methylsulfanyl)pent-1-en-3-one is sourced from PubChem (CID 14642894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).