3-(2,4-dipropylphenyl)-1-(4-tetradecylphenyl)prop-2-ene-1-thione

C35H52S — CID 88620928

IUPAC3-(2,4-dipropylphenyl)-1-(4-tetradecylphenyl)prop-2-ene-1-thione
SMILESCCCCCCCCCCCCCCc1ccc(C(=S)C=Cc2ccc(CCC)cc2CCC)cc1
InChIInChI=1S/C35H52S/c1-4-7-8-9-10-11-12-13-14-15-16-17-20-30-21-25-33(26-22-30)35(36)28-27-32-24-23-31(18-5-2)29-34(32)19-6-3/h21-29H,4-20H2,1-3H3
InChIKeyPOPWSAAURXHVQP-UHFFFAOYSA-N
MW504.87 g/mol
LogP11.27
Rot. Bonds20

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

3-(2,4-dipropylphenyl)-1-(4-tetradecylphenyl)prop-2-ene-1-thione (PubChem CID 88620928) has the molecular formula C35H52S and a molecular weight of 504.87 g/mol. Its IUPAC name is 3-(2,4-dipropylphenyl)-1-(4-tetradecylphenyl)prop-2-ene-1-thione.

Molecular Properties

Compound Name3-(2,4-dipropylphenyl)-1-(4-tetradecylphenyl)prop-2-ene-1-thione
PubChem CID88620928
Molecular FormulaC35H52S
Molecular Weight504.87 g/mol
Exact Mass504.38
IUPAC Name3-(2,4-dipropylphenyl)-1-(4-tetradecylphenyl)prop-2-ene-1-thione
SMILESCCCCCCCCCCCCCCc1ccc(C(=S)C=Cc2ccc(CCC)cc2CCC)cc1
InChIInChI=1S/C35H52S/c1-4-7-8-9-10-11-12-13-14-15-16-17-20-30-21-25-33(26-22-30)35(36)28-27-32-24-23-31(18-5-2)29-34(32)19-6-3/h21-29H,4-20H2,1-3H3
InChIKeyPOPWSAAURXHVQP-UHFFFAOYSA-N
XLogP11.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.87
LogP ≤ 511.27
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-propylphenyl)-1-(4-tetradecylphenyl)prop-2-ene-1-thione
CID 88620581
3-(4-ethyl-2-propylphenyl)-1-phenylprop-2-ene-1-thione
CID 54485987
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
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-(3,5-dioctoxyphenyl)-1-(4-propylphenyl)prop-2-ene-1-thione
CID 54056106
3-(4-dodecoxyphenyl)-1-(4-propylphenyl)prop-2-ene-1-thione
CID 54560873
3-(2,4-dibutylphenyl)prop-2-enamide
CID 175009231
2,4-dipentylbenzaldehyde
CID 19008550
1-(4-butylphenyl)-3-(3-chlorophenyl)prop-2-ene-1-thione
CID 88620780
1-(4-pentylphenyl)ethanethione
CID 145379251

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dipropylphenyl)-1-(4-tetradecylphenyl)prop-2-ene-1-thione?
The IUPAC name of 3-(2,4-dipropylphenyl)-1-(4-tetradecylphenyl)prop-2-ene-1-thione (CID 88620928) is 3-(2,4-dipropylphenyl)-1-(4-tetradecylphenyl)prop-2-ene-1-thione.
What is the SMILES notation for 3-(2,4-dipropylphenyl)-1-(4-tetradecylphenyl)prop-2-ene-1-thione?
The canonical SMILES for 3-(2,4-dipropylphenyl)-1-(4-tetradecylphenyl)prop-2-ene-1-thione is CCCCCCCCCCCCCCc1ccc(C(=S)C=Cc2ccc(CCC)cc2CCC)cc1.
What is the InChIKey of 3-(2,4-dipropylphenyl)-1-(4-tetradecylphenyl)prop-2-ene-1-thione?
The InChIKey is POPWSAAURXHVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52S/c1-4-7-8-9-10-11-12-13-14-15-16-17-20-30-21-25-33(26-22-30)35(36)28-27-32-24-23-31(18-5-2)29-34(32)19-6-3/h21-29H,4-20H2,1-3H3.
What are the key properties of 3-(2,4-dipropylphenyl)-1-(4-tetradecylphenyl)prop-2-ene-1-thione?
3-(2,4-dipropylphenyl)-1-(4-tetradecylphenyl)prop-2-ene-1-thione has a molecular weight of 504.87 g/mol, XLogP of 11.27, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dipropylphenyl)-1-(4-tetradecylphenyl)prop-2-ene-1-thione is sourced from PubChem (CID 88620928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).