2-propyl-1,3-bis(tetradecylsulfanyl)benzene

C37H68S2 — CID 91139382

IUPAC2-propyl-1,3-bis(tetradecylsulfanyl)benzene
SMILESCCCCCCCCCCCCCCSc1cccc(SCCCCCCCCCCCCCC)c1CCC
InChIInChI=1S/C37H68S2/c1-4-7-9-11-13-15-17-19-21-23-25-27-33-38-36-31-29-32-37(35(36)30-6-3)39-34-28-26-24-22-20-18-16-14-12-10-8-5-2/h29,31-32H,4-28,30,33-34H2,1-3H3
InChIKeyBQBMSMKHEOEJNU-UHFFFAOYSA-N
MW577.09 g/mol
LogP14.23
Rot. Bonds30

About 2-propyl-1,3-bis(tetradecylsulfanyl)benzene

2-propyl-1,3-bis(tetradecylsulfanyl)benzene (PubChem CID 91139382) has the molecular formula C37H68S2 and a molecular weight of 577.09 g/mol. Its IUPAC name is 2-propyl-1,3-bis(tetradecylsulfanyl)benzene.

Molecular Properties

Compound Name2-propyl-1,3-bis(tetradecylsulfanyl)benzene
PubChem CID91139382
Molecular FormulaC37H68S2
Molecular Weight577.09 g/mol
Exact Mass576.48
IUPAC Name2-propyl-1,3-bis(tetradecylsulfanyl)benzene
SMILESCCCCCCCCCCCCCCSc1cccc(SCCCCCCCCCCCCCC)c1CCC
InChIInChI=1S/C37H68S2/c1-4-7-9-11-13-15-17-19-21-23-25-27-33-38-36-31-29-32-37(35(36)30-6-3)39-34-28-26-24-22-20-18-16-14-12-10-8-5-2/h29,31-32H,4-28,30,33-34H2,1-3H3
InChIKeyBQBMSMKHEOEJNU-UHFFFAOYSA-N
XLogP14.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.09
LogP ≤ 514.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,2-bis(tricosylsulfanyl)benzene
CID 91011021
1-methyl-2-undecylsulfanylbenzene
CID 173415196
2-tetracosylsulfanylphenol
CID 139712021
3-dodecylsulfanyl-2-methylaniline
CID 79128711
1-methylsulfanyl-2-pentylsulfanylbenzene
CID 91655922
1-bromo-2-pentylsulfanylbenzene
CID 91658468
2,13-bis(decylsulfanyl)tricyclo[12.8.0.016,21]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
CID 154692254
1,2,3-tris(octylsulfanyl)-5-propylbenzene
CID 90985157
3-hexylsulfanylbenzene-1,2-dicarboxamide
CID 70597719
2-propyl-1,3-di(tricosyl)benzene
CID 90723374
1,3-dioctyl-2-propylbenzene
CID 90707443
2-butyl-1-ethylsulfanyl-3-methylbenzene
CID 100940163

Frequently Asked Questions

What is the IUPAC name of 2-propyl-1,3-bis(tetradecylsulfanyl)benzene?
The IUPAC name of 2-propyl-1,3-bis(tetradecylsulfanyl)benzene (CID 91139382) is 2-propyl-1,3-bis(tetradecylsulfanyl)benzene.
What is the SMILES notation for 2-propyl-1,3-bis(tetradecylsulfanyl)benzene?
The canonical SMILES for 2-propyl-1,3-bis(tetradecylsulfanyl)benzene is CCCCCCCCCCCCCCSc1cccc(SCCCCCCCCCCCCCC)c1CCC.
What is the InChIKey of 2-propyl-1,3-bis(tetradecylsulfanyl)benzene?
The InChIKey is BQBMSMKHEOEJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H68S2/c1-4-7-9-11-13-15-17-19-21-23-25-27-33-38-36-31-29-32-37(35(36)30-6-3)39-34-28-26-24-22-20-18-16-14-12-10-8-5-2/h29,31-32H,4-28,30,33-34H2,1-3H3.
What are the key properties of 2-propyl-1,3-bis(tetradecylsulfanyl)benzene?
2-propyl-1,3-bis(tetradecylsulfanyl)benzene has a molecular weight of 577.09 g/mol, XLogP of 14.23, 30 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-1,3-bis(tetradecylsulfanyl)benzene is sourced from PubChem (CID 91139382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).