1-(4-dodecylphenyl)-3-[3-(4-dodecylphenyl)-3-sulfanylidenepropyl]sulfanylpropane-1-thione

C42H66S3 — CID 88682414

IUPAC1-(4-dodecylphenyl)-3-[3-(4-dodecylphenyl)-3-sulfanylidenepropyl]sulfanylpropane-1-thione
SMILESCCCCCCCCCCCCc1ccc(C(=S)CCSCCC(=S)c2ccc(CCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C42H66S3/c1-3-5-7-9-11-13-15-17-19-21-23-37-25-29-39(30-26-37)41(43)33-35-45-36-34-42(44)40-31-27-38(28-32-40)24-22-20-18-16-14-12-10-8-6-4-2/h25-32H,3-24,33-36H2,1-2H3
InChIKeyBGGFVIMVTRNRJF-UHFFFAOYSA-N
MW667.19 g/mol
LogP14.26
Rot. Bonds30

About 1-(4-dodecylphenyl)-3-[3-(4-dodecylphenyl)-3-sulfanylidenepropyl]sulfanylpropane-1-thione

1-(4-dodecylphenyl)-3-[3-(4-dodecylphenyl)-3-sulfanylidenepropyl]sulfanylpropane-1-thione (PubChem CID 88682414) has the molecular formula C42H66S3 and a molecular weight of 667.19 g/mol. Its IUPAC name is 1-(4-dodecylphenyl)-3-[3-(4-dodecylphenyl)-3-sulfanylidenepropyl]sulfanylpropane-1-thione.

Molecular Properties

Compound Name1-(4-dodecylphenyl)-3-[3-(4-dodecylphenyl)-3-sulfanylidenepropyl]sulfanylpropane-1-thione
PubChem CID88682414
Molecular FormulaC42H66S3
Molecular Weight667.19 g/mol
Exact Mass666.43
IUPAC Name1-(4-dodecylphenyl)-3-[3-(4-dodecylphenyl)-3-sulfanylidenepropyl]sulfanylpropane-1-thione
SMILESCCCCCCCCCCCCc1ccc(C(=S)CCSCCC(=S)c2ccc(CCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C42H66S3/c1-3-5-7-9-11-13-15-17-19-21-23-37-25-29-39(30-26-37)41(43)33-35-45-36-34-42(44)40-31-27-38(28-32-40)24-22-20-18-16-14-12-10-8-6-4-2/h25-32H,3-24,33-36H2,1-2H3
InChIKeyBGGFVIMVTRNRJF-UHFFFAOYSA-N
XLogP14.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.19
LogP ≤ 514.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-pentylphenyl)ethanethione
CID 145379251
ethane;1-(4-ethylphenyl)hexane-1-thione
CID 143706323
1-butyl-4-nonylbenzene
CID 59545302
2-ethylsulfanyl-1-(4-hexylphenyl)ethanone
CID 82050314
ethane;1-(4-hexadecylphenyl)ethanone
CID 144958905
2,2-difluoro-1-(4-hexylphenyl)ethanone
CID 146007053
(4-hexylphenyl) carbamodithioate
CID 174477141
O-pentyl 4-pentylbenzenecarbothioate
CID 164522964
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-ethyl-4-octacosylbenzene
CID 175218304
1-octyl-4-(4-octylphenyl)benzene
CID 22766415

Frequently Asked Questions

What is the IUPAC name of 1-(4-dodecylphenyl)-3-[3-(4-dodecylphenyl)-3-sulfanylidenepropyl]sulfanylpropane-1-thione?
The IUPAC name of 1-(4-dodecylphenyl)-3-[3-(4-dodecylphenyl)-3-sulfanylidenepropyl]sulfanylpropane-1-thione (CID 88682414) is 1-(4-dodecylphenyl)-3-[3-(4-dodecylphenyl)-3-sulfanylidenepropyl]sulfanylpropane-1-thione.
What is the SMILES notation for 1-(4-dodecylphenyl)-3-[3-(4-dodecylphenyl)-3-sulfanylidenepropyl]sulfanylpropane-1-thione?
The canonical SMILES for 1-(4-dodecylphenyl)-3-[3-(4-dodecylphenyl)-3-sulfanylidenepropyl]sulfanylpropane-1-thione is CCCCCCCCCCCCc1ccc(C(=S)CCSCCC(=S)c2ccc(CCCCCCCCCCCC)cc2)cc1.
What is the InChIKey of 1-(4-dodecylphenyl)-3-[3-(4-dodecylphenyl)-3-sulfanylidenepropyl]sulfanylpropane-1-thione?
The InChIKey is BGGFVIMVTRNRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H66S3/c1-3-5-7-9-11-13-15-17-19-21-23-37-25-29-39(30-26-37)41(43)33-35-45-36-34-42(44)40-31-27-38(28-32-40)24-22-20-18-16-14-12-10-8-6-4-2/h25-32H,3-24,33-36H2,1-2H3.
What are the key properties of 1-(4-dodecylphenyl)-3-[3-(4-dodecylphenyl)-3-sulfanylidenepropyl]sulfanylpropane-1-thione?
1-(4-dodecylphenyl)-3-[3-(4-dodecylphenyl)-3-sulfanylidenepropyl]sulfanylpropane-1-thione has a molecular weight of 667.19 g/mol, XLogP of 14.26, 30 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-dodecylphenyl)-3-[3-(4-dodecylphenyl)-3-sulfanylidenepropyl]sulfanylpropane-1-thione is sourced from PubChem (CID 88682414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).