3-(2-propylphenyl)-1-(4-tetradecylphenyl)prop-2-ene-1-thione

C32H46S — CID 88620581

IUPAC3-(2-propylphenyl)-1-(4-tetradecylphenyl)prop-2-ene-1-thione
SMILESCCCCCCCCCCCCCCc1ccc(C(=S)C=Cc2ccccc2CCC)cc1
InChIInChI=1S/C32H46S/c1-3-5-6-7-8-9-10-11-12-13-14-15-19-28-22-24-31(25-23-28)32(33)27-26-30-21-17-16-20-29(30)18-4-2/h16-17,20-27H,3-15,18-19H2,1-2H3
InChIKeyXRMNBGHKAKVYIQ-UHFFFAOYSA-N
MW462.79 g/mol
LogP10.31
Rot. Bonds18

About 3-(2-propylphenyl)-1-(4-tetradecylphenyl)prop-2-ene-1-thione

3-(2-propylphenyl)-1-(4-tetradecylphenyl)prop-2-ene-1-thione (PubChem CID 88620581) has the molecular formula C32H46S and a molecular weight of 462.79 g/mol. Its IUPAC name is 3-(2-propylphenyl)-1-(4-tetradecylphenyl)prop-2-ene-1-thione.

Molecular Properties

Compound Name3-(2-propylphenyl)-1-(4-tetradecylphenyl)prop-2-ene-1-thione
PubChem CID88620581
Molecular FormulaC32H46S
Molecular Weight462.79 g/mol
Exact Mass462.33
IUPAC Name3-(2-propylphenyl)-1-(4-tetradecylphenyl)prop-2-ene-1-thione
SMILESCCCCCCCCCCCCCCc1ccc(C(=S)C=Cc2ccccc2CCC)cc1
InChIInChI=1S/C32H46S/c1-3-5-6-7-8-9-10-11-12-13-14-15-19-28-22-24-31(25-23-28)32(33)27-26-30-21-17-16-20-29(30)18-4-2/h16-17,20-27H,3-15,18-19H2,1-2H3
InChIKeyXRMNBGHKAKVYIQ-UHFFFAOYSA-N
XLogP10.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.79
LogP ≤ 510.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-dipropylphenyl)-1-(4-tetradecylphenyl)prop-2-ene-1-thione
CID 88620928
3-(4-hexylphenyl)-1-(4-pentadecylphenyl)prop-2-ene-1-thione
CID 88620492
1-(4-pentadecylphenyl)-3-(4-pentylphenyl)prop-2-ene-1-thione
CID 88620560
3-(4-ethyl-2-propylphenyl)-1-phenylprop-2-ene-1-thione
CID 54485987
1-(4-hexylphenyl)-3-(2,3,5-trifluorophenyl)prop-2-ene-1-thione
CID 154256554
1-[3-acetyl-5-[3-(4-heptadecylphenyl)-3-sulfanylideneprop-1-enyl]phenyl]ethanone
CID 88620573
3-(4-dodecoxyphenyl)-1-(4-propylphenyl)prop-2-ene-1-thione
CID 54560873
(E)-3-(2-propylphenyl)-1-(4-tetradecylsulfanylphenyl)prop-2-en-1-one
CID 70379421
methyl 3-(2-dodecylphenyl)prop-2-enoate
CID 54457299
3-(3,5-dioctoxyphenyl)-1-(4-propylphenyl)prop-2-ene-1-thione
CID 54056106
ethane;1-prop-1-enyl-10-propylcyclodeca-1,3,5,7,9-pentaene
CID 143566637
1-(4-butylphenyl)-3-(3-chlorophenyl)prop-2-ene-1-thione
CID 88620780

Frequently Asked Questions

What is the IUPAC name of 3-(2-propylphenyl)-1-(4-tetradecylphenyl)prop-2-ene-1-thione?
The IUPAC name of 3-(2-propylphenyl)-1-(4-tetradecylphenyl)prop-2-ene-1-thione (CID 88620581) is 3-(2-propylphenyl)-1-(4-tetradecylphenyl)prop-2-ene-1-thione.
What is the SMILES notation for 3-(2-propylphenyl)-1-(4-tetradecylphenyl)prop-2-ene-1-thione?
The canonical SMILES for 3-(2-propylphenyl)-1-(4-tetradecylphenyl)prop-2-ene-1-thione is CCCCCCCCCCCCCCc1ccc(C(=S)C=Cc2ccccc2CCC)cc1.
What is the InChIKey of 3-(2-propylphenyl)-1-(4-tetradecylphenyl)prop-2-ene-1-thione?
The InChIKey is XRMNBGHKAKVYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46S/c1-3-5-6-7-8-9-10-11-12-13-14-15-19-28-22-24-31(25-23-28)32(33)27-26-30-21-17-16-20-29(30)18-4-2/h16-17,20-27H,3-15,18-19H2,1-2H3.
What are the key properties of 3-(2-propylphenyl)-1-(4-tetradecylphenyl)prop-2-ene-1-thione?
3-(2-propylphenyl)-1-(4-tetradecylphenyl)prop-2-ene-1-thione has a molecular weight of 462.79 g/mol, XLogP of 10.31, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-propylphenyl)-1-(4-tetradecylphenyl)prop-2-ene-1-thione is sourced from PubChem (CID 88620581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).