(Z)-3-(dimethylamino)-1-(4-methylphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one

C19H21NOS — CID 6287102

IUPAC(Z)-3-(dimethylamino)-1-(4-methylphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
SMILESCc1ccc(S/C(=C\N(C)C)C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C19H21NOS/c1-14-5-9-16(10-6-14)19(21)18(13-20(3)4)22-17-11-7-15(2)8-12-17/h5-13H,1-4H3/b18-13-
InChIKeyKFMOBFGYQMZHAT-AQTBWJFISA-N
MW311.45 g/mol
LogP4.68
Rot. Bonds5

About (Z)-3-(dimethylamino)-1-(4-methylphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one

(Z)-3-(dimethylamino)-1-(4-methylphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one (PubChem CID 6287102) has the molecular formula C19H21NOS and a molecular weight of 311.45 g/mol. Its IUPAC name is (Z)-3-(dimethylamino)-1-(4-methylphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(dimethylamino)-1-(4-methylphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
PubChem CID6287102
Molecular FormulaC19H21NOS
Molecular Weight311.45 g/mol
Exact Mass311.13
IUPAC Name(Z)-3-(dimethylamino)-1-(4-methylphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
SMILESCc1ccc(S/C(=C\N(C)C)C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C19H21NOS/c1-14-5-9-16(10-6-14)19(21)18(13-20(3)4)22-17-11-7-15(2)8-12-17/h5-13H,1-4H3/b18-13-
InChIKeyKFMOBFGYQMZHAT-AQTBWJFISA-N
XLogP4.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(dimethylamino)-1,2-bis(4-methylphenyl)prop-2-en-1-one
CID 57169439
(Z)-2-(4-chlorophenyl)sulfanyl-3-(dimethylamino)-1-(6-methoxy-3-pyridinyl)prop-2-en-1-one
CID 67227774
(E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one
CID 24958555
(E)-1-(4-bromophenyl)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 24962921
(Z)-4-methoxy-2-(4-methylphenyl)sulfanyl-1-phenylbut-2-en-1-one
CID 46243033
(E)-3-(dimethylamino)-2-(4-methylphenyl)prop-2-enoic acid
CID 166747684
(E)-1-(4-chlorophenyl)-3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 24962195
(Z)-3-(dimethylamino)-1-(3-methoxyphenyl)-2-(3-methoxyphenyl)sulfanylprop-2-en-1-one
CID 139219575
(Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-pyridin-2-ylsulfanylprop-2-en-1-one
CID 6290289
(E)-1-(4-bromophenyl)-3-(4-fluoro-3-methylphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 24957805
ethyl (E)-4-(dimethylamino)-3-(4-methylbenzoyl)-2-oxobut-3-enoate
CID 135077752
(Z)-N',N'-dimethyl-1-(4-methylphenyl)ethene-1,2-diamine
CID 149258743

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(dimethylamino)-1-(4-methylphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one?
The IUPAC name of (Z)-3-(dimethylamino)-1-(4-methylphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one (CID 6287102) is (Z)-3-(dimethylamino)-1-(4-methylphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one.
What is the SMILES notation for (Z)-3-(dimethylamino)-1-(4-methylphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one?
The canonical SMILES for (Z)-3-(dimethylamino)-1-(4-methylphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one is Cc1ccc(S/C(=C\N(C)C)C(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (Z)-3-(dimethylamino)-1-(4-methylphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one?
The InChIKey is KFMOBFGYQMZHAT-AQTBWJFISA-N. The full InChI is InChI=1S/C19H21NOS/c1-14-5-9-16(10-6-14)19(21)18(13-20(3)4)22-17-11-7-15(2)8-12-17/h5-13H,1-4H3/b18-13-.
What are the key properties of (Z)-3-(dimethylamino)-1-(4-methylphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one?
(Z)-3-(dimethylamino)-1-(4-methylphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one has a molecular weight of 311.45 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(dimethylamino)-1-(4-methylphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one is sourced from PubChem (CID 6287102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).