1-(4-pentadecylphenyl)-3-(4-pentylphenyl)prop-2-ene-1-thione

C35H52S — CID 88620560

IUPAC1-(4-pentadecylphenyl)-3-(4-pentylphenyl)prop-2-ene-1-thione
SMILESCCCCCCCCCCCCCCCc1ccc(C(=S)C=Cc2ccc(CCCCC)cc2)cc1
InChIInChI=1S/C35H52S/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-20-32-25-28-34(29-26-32)35(36)30-27-33-23-21-31(22-24-33)19-17-6-4-2/h21-30H,3-20H2,1-2H3
InChIKeyCUMMNXHAUGBWGN-UHFFFAOYSA-N
MW504.87 g/mol
LogP11.48
Rot. Bonds21

About 1-(4-pentadecylphenyl)-3-(4-pentylphenyl)prop-2-ene-1-thione

1-(4-pentadecylphenyl)-3-(4-pentylphenyl)prop-2-ene-1-thione (PubChem CID 88620560) has the molecular formula C35H52S and a molecular weight of 504.87 g/mol. Its IUPAC name is 1-(4-pentadecylphenyl)-3-(4-pentylphenyl)prop-2-ene-1-thione.

Molecular Properties

Compound Name1-(4-pentadecylphenyl)-3-(4-pentylphenyl)prop-2-ene-1-thione
PubChem CID88620560
Molecular FormulaC35H52S
Molecular Weight504.87 g/mol
Exact Mass504.38
IUPAC Name1-(4-pentadecylphenyl)-3-(4-pentylphenyl)prop-2-ene-1-thione
SMILESCCCCCCCCCCCCCCCc1ccc(C(=S)C=Cc2ccc(CCCCC)cc2)cc1
InChIInChI=1S/C35H52S/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-20-32-25-28-34(29-26-32)35(36)30-27-33-23-21-31(22-24-33)19-17-6-4-2/h21-30H,3-20H2,1-2H3
InChIKeyCUMMNXHAUGBWGN-UHFFFAOYSA-N
XLogP11.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.87
LogP ≤ 511.48
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-(4-hexylphenyl)-1-(4-pentadecylphenyl)prop-2-ene-1-thione
CID 88620492
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
3-(2-propylphenyl)-1-(4-tetradecylphenyl)prop-2-ene-1-thione
CID 88620581
3-(2,4-dipropylphenyl)-1-(4-tetradecylphenyl)prop-2-ene-1-thione
CID 88620928
4-(4-hexylphenyl)but-3-en-2-one
CID 54408874
3-(3,5-dioctoxyphenyl)-1-(4-propylphenyl)prop-2-ene-1-thione
CID 54056106
1-(4-butylphenyl)-3-(3-chlorophenyl)prop-2-ene-1-thione
CID 88620780
1-(4-hexylphenyl)-3-(2,3,5-trifluorophenyl)prop-2-ene-1-thione
CID 154256554
(E)-3-(4-octylphenyl)prop-2-enoyl chloride
CID 88828475
1-decyl-4-[4-(4-octylphenyl)buta-1,3-dienyl]benzene
CID 173328821
3-[3,4-di(tridecoxy)phenyl]-1-[4-(4-methylpentyl)phenyl]prop-2-ene-1-thione
CID 154242039

Frequently Asked Questions

What is the IUPAC name of 1-(4-pentadecylphenyl)-3-(4-pentylphenyl)prop-2-ene-1-thione?
The IUPAC name of 1-(4-pentadecylphenyl)-3-(4-pentylphenyl)prop-2-ene-1-thione (CID 88620560) is 1-(4-pentadecylphenyl)-3-(4-pentylphenyl)prop-2-ene-1-thione.
What is the SMILES notation for 1-(4-pentadecylphenyl)-3-(4-pentylphenyl)prop-2-ene-1-thione?
The canonical SMILES for 1-(4-pentadecylphenyl)-3-(4-pentylphenyl)prop-2-ene-1-thione is CCCCCCCCCCCCCCCc1ccc(C(=S)C=Cc2ccc(CCCCC)cc2)cc1.
What is the InChIKey of 1-(4-pentadecylphenyl)-3-(4-pentylphenyl)prop-2-ene-1-thione?
The InChIKey is CUMMNXHAUGBWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52S/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-20-32-25-28-34(29-26-32)35(36)30-27-33-23-21-31(22-24-33)19-17-6-4-2/h21-30H,3-20H2,1-2H3.
What are the key properties of 1-(4-pentadecylphenyl)-3-(4-pentylphenyl)prop-2-ene-1-thione?
1-(4-pentadecylphenyl)-3-(4-pentylphenyl)prop-2-ene-1-thione has a molecular weight of 504.87 g/mol, XLogP of 11.48, 21 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pentadecylphenyl)-3-(4-pentylphenyl)prop-2-ene-1-thione is sourced from PubChem (CID 88620560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).