2-(4-tert-butylphenyl)sulfanylthiophene;2-(4-methoxyphenyl)sulfanylthiophene;2-pentylsulfanylthiophene;2-(6,6,6-trifluorohexylsulfanyl)thiophene

C44H53F3OS8 — CID 158312087

IUPAC2-(4-tert-butylphenyl)sulfanylthiophene;2-(4-methoxyphenyl)sulfanylthiophene;2-pentylsulfanylthiophene;2-(6,6,6-trifluorohexylsulfanyl)thiophene
SMILESCC(C)(C)c1ccc(Sc2cccs2)cc1.CCCCCSc1cccs1.COc1ccc(Sc2cccs2)cc1.FC(F)(F)CCCCCSc1cccs1
InChIInChI=1S/C14H16S2.C11H10OS2.C10H13F3S2.C9H14S2/c1-14(2,3)11-6-8-12(9-7-11)16-13-5-4-10-15-13;1-12-9-4-6-10(7-5-9)14-11-3-2-8-13-11;11-10(12,13)6-2-1-3-7-14-9-5-4-8-15-9;1-2-3-4-7-10-9-6-5-8-11-9/h4-10H,1-3H3;2-8H,1H3;4-5,8H,1-3,6-7H2;5-6,8H,2-4,7H2,1H3
InChIKeyGNULZDSUTBSAQU-UHFFFAOYSA-N
MW911.44 g/mol
LogP18.10
Rot. Bonds16

About 2-(4-tert-butylphenyl)sulfanylthiophene;2-(4-methoxyphenyl)sulfanylthiophene;2-pentylsulfanylthiophene;2-(6,6,6-trifluorohexylsulfanyl)thiophene

2-(4-tert-butylphenyl)sulfanylthiophene;2-(4-methoxyphenyl)sulfanylthiophene;2-pentylsulfanylthiophene;2-(6,6,6-trifluorohexylsulfanyl)thiophene (PubChem CID 158312087) has the molecular formula C44H53F3OS8 and a molecular weight of 911.44 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)sulfanylthiophene;2-(4-methoxyphenyl)sulfanylthiophene;2-pentylsulfanylthiophene;2-(6,6,6-trifluorohexylsulfanyl)thiophene.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)sulfanylthiophene;2-(4-methoxyphenyl)sulfanylthiophene;2-pentylsulfanylthiophene;2-(6,6,6-trifluorohexylsulfanyl)thiophene
PubChem CID158312087
Molecular FormulaC44H53F3OS8
Molecular Weight911.44 g/mol
Exact Mass910.18
IUPAC Name2-(4-tert-butylphenyl)sulfanylthiophene;2-(4-methoxyphenyl)sulfanylthiophene;2-pentylsulfanylthiophene;2-(6,6,6-trifluorohexylsulfanyl)thiophene
SMILESCC(C)(C)c1ccc(Sc2cccs2)cc1.CCCCCSc1cccs1.COc1ccc(Sc2cccs2)cc1.FC(F)(F)CCCCCSc1cccs1
InChIInChI=1S/C14H16S2.C11H10OS2.C10H13F3S2.C9H14S2/c1-14(2,3)11-6-8-12(9-7-11)16-13-5-4-10-15-13;1-12-9-4-6-10(7-5-9)14-11-3-2-8-13-11;11-10(12,13)6-2-1-3-7-14-9-5-4-8-15-9;1-2-3-4-7-10-9-6-5-8-11-9/h4-10H,1-3H3;2-8H,1H3;4-5,8H,1-3,6-7H2;5-6,8H,2-4,7H2,1H3
InChIKeyGNULZDSUTBSAQU-UHFFFAOYSA-N
XLogP18.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.44
LogP ≤ 518.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)sulfanylthiophene;2-(4-methoxyphenyl)sulfanylthiophene;2-pentylsulfanylthiophene;2-(6,6,6-trifluorohexylsulfanyl)thiophene?
The IUPAC name of 2-(4-tert-butylphenyl)sulfanylthiophene;2-(4-methoxyphenyl)sulfanylthiophene;2-pentylsulfanylthiophene;2-(6,6,6-trifluorohexylsulfanyl)thiophene (CID 158312087) is 2-(4-tert-butylphenyl)sulfanylthiophene;2-(4-methoxyphenyl)sulfanylthiophene;2-pentylsulfanylthiophene;2-(6,6,6-trifluorohexylsulfanyl)thiophene.
What is the SMILES notation for 2-(4-tert-butylphenyl)sulfanylthiophene;2-(4-methoxyphenyl)sulfanylthiophene;2-pentylsulfanylthiophene;2-(6,6,6-trifluorohexylsulfanyl)thiophene?
The canonical SMILES for 2-(4-tert-butylphenyl)sulfanylthiophene;2-(4-methoxyphenyl)sulfanylthiophene;2-pentylsulfanylthiophene;2-(6,6,6-trifluorohexylsulfanyl)thiophene is CC(C)(C)c1ccc(Sc2cccs2)cc1.CCCCCSc1cccs1.COc1ccc(Sc2cccs2)cc1.FC(F)(F)CCCCCSc1cccs1.
What is the InChIKey of 2-(4-tert-butylphenyl)sulfanylthiophene;2-(4-methoxyphenyl)sulfanylthiophene;2-pentylsulfanylthiophene;2-(6,6,6-trifluorohexylsulfanyl)thiophene?
The InChIKey is GNULZDSUTBSAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16S2.C11H10OS2.C10H13F3S2.C9H14S2/c1-14(2,3)11-6-8-12(9-7-11)16-13-5-4-10-15-13;1-12-9-4-6-10(7-5-9)14-11-3-2-8-13-11;11-10(12,13)6-2-1-3-7-14-9-5-4-8-15-9;1-2-3-4-7-10-9-6-5-8-11-9/h4-10H,1-3H3;2-8H,1H3;4-5,8H,1-3,6-7H2;5-6,8H,2-4,7H2,1H3.
What are the key properties of 2-(4-tert-butylphenyl)sulfanylthiophene;2-(4-methoxyphenyl)sulfanylthiophene;2-pentylsulfanylthiophene;2-(6,6,6-trifluorohexylsulfanyl)thiophene?
2-(4-tert-butylphenyl)sulfanylthiophene;2-(4-methoxyphenyl)sulfanylthiophene;2-pentylsulfanylthiophene;2-(6,6,6-trifluorohexylsulfanyl)thiophene has a molecular weight of 911.44 g/mol, XLogP of 18.10, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)sulfanylthiophene;2-(4-methoxyphenyl)sulfanylthiophene;2-pentylsulfanylthiophene;2-(6,6,6-trifluorohexylsulfanyl)thiophene is sourced from PubChem (CID 158312087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).