(3R)-4-[(4-cyclohexa-1,5-dien-1-ylsulfanylphenyl)methoxy]-3-methylbutan-2-one

C18H22O2S — CID 71160904

IUPAC(3R)-4-[(4-cyclohexa-1,5-dien-1-ylsulfanylphenyl)methoxy]-3-methylbutan-2-one
SMILESCC(=O)[C@H](C)COCc1ccc(SC2=CCCC=C2)cc1
InChIInChI=1S/C18H22O2S/c1-14(15(2)19)12-20-13-16-8-10-18(11-9-16)21-17-6-4-3-5-7-17/h4,6-11,14H,3,5,12-13H2,1-2H3/t14-/m1/s1
InChIKeyTWJWLYATWSFDFG-CQSZACIVSA-N
MW302.44 g/mol
LogP4.75
Rot. Bonds7

About (3R)-4-[(4-cyclohexa-1,5-dien-1-ylsulfanylphenyl)methoxy]-3-methylbutan-2-one

(3R)-4-[(4-cyclohexa-1,5-dien-1-ylsulfanylphenyl)methoxy]-3-methylbutan-2-one (PubChem CID 71160904) has the molecular formula C18H22O2S and a molecular weight of 302.44 g/mol. Its IUPAC name is (3R)-4-[(4-cyclohexa-1,5-dien-1-ylsulfanylphenyl)methoxy]-3-methylbutan-2-one.

Molecular Properties

Compound Name(3R)-4-[(4-cyclohexa-1,5-dien-1-ylsulfanylphenyl)methoxy]-3-methylbutan-2-one
PubChem CID71160904
Molecular FormulaC18H22O2S
Molecular Weight302.44 g/mol
Exact Mass302.13
IUPAC Name(3R)-4-[(4-cyclohexa-1,5-dien-1-ylsulfanylphenyl)methoxy]-3-methylbutan-2-one
SMILESCC(=O)[C@H](C)COCc1ccc(SC2=CCCC=C2)cc1
InChIInChI=1S/C18H22O2S/c1-14(15(2)19)12-20-13-16-8-10-18(11-9-16)21-17-6-4-3-5-7-17/h4,6-11,14H,3,5,12-13H2,1-2H3/t14-/m1/s1
InChIKeyTWJWLYATWSFDFG-CQSZACIVSA-N
XLogP4.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(4-cyclohexa-1,5-dien-1-ylsulfanylphenyl)methoxy]-3-methylbutan-2-one?
The IUPAC name of (3R)-4-[(4-cyclohexa-1,5-dien-1-ylsulfanylphenyl)methoxy]-3-methylbutan-2-one (CID 71160904) is (3R)-4-[(4-cyclohexa-1,5-dien-1-ylsulfanylphenyl)methoxy]-3-methylbutan-2-one.
What is the SMILES notation for (3R)-4-[(4-cyclohexa-1,5-dien-1-ylsulfanylphenyl)methoxy]-3-methylbutan-2-one?
The canonical SMILES for (3R)-4-[(4-cyclohexa-1,5-dien-1-ylsulfanylphenyl)methoxy]-3-methylbutan-2-one is CC(=O)[C@H](C)COCc1ccc(SC2=CCCC=C2)cc1.
What is the InChIKey of (3R)-4-[(4-cyclohexa-1,5-dien-1-ylsulfanylphenyl)methoxy]-3-methylbutan-2-one?
The InChIKey is TWJWLYATWSFDFG-CQSZACIVSA-N. The full InChI is InChI=1S/C18H22O2S/c1-14(15(2)19)12-20-13-16-8-10-18(11-9-16)21-17-6-4-3-5-7-17/h4,6-11,14H,3,5,12-13H2,1-2H3/t14-/m1/s1.
What are the key properties of (3R)-4-[(4-cyclohexa-1,5-dien-1-ylsulfanylphenyl)methoxy]-3-methylbutan-2-one?
(3R)-4-[(4-cyclohexa-1,5-dien-1-ylsulfanylphenyl)methoxy]-3-methylbutan-2-one has a molecular weight of 302.44 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(4-cyclohexa-1,5-dien-1-ylsulfanylphenyl)methoxy]-3-methylbutan-2-one is sourced from PubChem (CID 71160904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).