(Z)-1-[(R)-(4-methylphenyl)sulfinyl]hept-1-en-3-one

C14H18O2S — CID 53305982

IUPAC(Z)-1-[(R)-(4-methylphenyl)sulfinyl]hept-1-en-3-one
SMILESCCCCC(=O)/C=C\[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C14H18O2S/c1-3-4-5-13(15)10-11-17(16)14-8-6-12(2)7-9-14/h6-11H,3-5H2,1-2H3/b11-10-/t17-/m1/s1
InChIKeyPLJNRKVJWWUMGS-QXPKXGMISA-N
MW250.36 g/mol
LogP3.38
Rot. Bonds6

About (Z)-1-[(R)-(4-methylphenyl)sulfinyl]hept-1-en-3-one

(Z)-1-[(R)-(4-methylphenyl)sulfinyl]hept-1-en-3-one (PubChem CID 53305982) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is (Z)-1-[(R)-(4-methylphenyl)sulfinyl]hept-1-en-3-one.

Molecular Properties

Compound Name(Z)-1-[(R)-(4-methylphenyl)sulfinyl]hept-1-en-3-one
PubChem CID53305982
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name(Z)-1-[(R)-(4-methylphenyl)sulfinyl]hept-1-en-3-one
SMILESCCCCC(=O)/C=C\[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C14H18O2S/c1-3-4-5-13(15)10-11-17(16)14-8-6-12(2)7-9-14/h6-11H,3-5H2,1-2H3/b11-10-/t17-/m1/s1
InChIKeyPLJNRKVJWWUMGS-QXPKXGMISA-N
XLogP3.38
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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4-methyl-1-[(R)-(4-methylphenyl)sulfinyl]pent-1-en-3-one
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(Z,3R)-2-methyl-3-(4-methylphenyl)-1-(4-methylphenyl)sulfinylhept-1-en-3-ol
CID 102132179
1-[(S)-[(E)-1-iodo-2-methylhex-1-enyl]sulfinyl]-4-methylbenzene
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(E)-1-(3-methylphenyl)hept-1-en-3-one
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3-[(E)-1-(4-methylphenyl)sulfinylhex-1-en-2-yl]cyclohex-2-en-1-one
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CID 108540679

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[(R)-(4-methylphenyl)sulfinyl]hept-1-en-3-one?
The IUPAC name of (Z)-1-[(R)-(4-methylphenyl)sulfinyl]hept-1-en-3-one (CID 53305982) is (Z)-1-[(R)-(4-methylphenyl)sulfinyl]hept-1-en-3-one.
What is the SMILES notation for (Z)-1-[(R)-(4-methylphenyl)sulfinyl]hept-1-en-3-one?
The canonical SMILES for (Z)-1-[(R)-(4-methylphenyl)sulfinyl]hept-1-en-3-one is CCCCC(=O)/C=C\[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of (Z)-1-[(R)-(4-methylphenyl)sulfinyl]hept-1-en-3-one?
The InChIKey is PLJNRKVJWWUMGS-QXPKXGMISA-N. The full InChI is InChI=1S/C14H18O2S/c1-3-4-5-13(15)10-11-17(16)14-8-6-12(2)7-9-14/h6-11H,3-5H2,1-2H3/b11-10-/t17-/m1/s1.
What are the key properties of (Z)-1-[(R)-(4-methylphenyl)sulfinyl]hept-1-en-3-one?
(Z)-1-[(R)-(4-methylphenyl)sulfinyl]hept-1-en-3-one has a molecular weight of 250.36 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[(R)-(4-methylphenyl)sulfinyl]hept-1-en-3-one is sourced from PubChem (CID 53305982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).