ethane;2-fluoro-5-phenylthiophene;2-hexyl-5-phenylthiophene;2-hexylsulfanyl-5-phenylthiophene;2-methyl-5-phenylthiophene;4-methyl-2-phenylthiophene

C74H97FS6 — CID 157079204

IUPACethane;2-fluoro-5-phenylthiophene;2-hexyl-5-phenylthiophene;2-hexylsulfanyl-5-phenylthiophene;2-methyl-5-phenylthiophene;4-methyl-2-phenylthiophene
SMILESCC.CC.CC.CC.CC.CCCCCCSc1ccc(-c2ccccc2)s1.CCCCCCc1ccc(-c2ccccc2)s1.Cc1ccc(-c2ccccc2)s1.Cc1csc(-c2ccccc2)c1.Fc1ccc(-c2ccccc2)s1
InChIInChI=1S/C16H20S2.C16H20S.2C11H10S.C10H7FS.5C2H6/c1-2-3-4-8-13-17-16-12-11-15(18-16)14-9-6-5-7-10-14;1-2-3-4-8-11-15-12-13-16(17-15)14-9-6-5-7-10-14;1-9-7-11(12-8-9)10-5-3-2-4-6-10;1-9-7-8-11(12-9)10-5-3-2-4-6-10;11-10-7-6-9(12-10)8-4-2-1-3-5-8;5*1-2/h5-7,9-12H,2-4,8,13H2,1H3;5-7,9-10,12-13H,2-4,8,11H2,1H3;2*2-8H,1H3;1-7H;5*1-2H3
InChIKeyADIGCGMRPPDIHR-UHFFFAOYSA-N
MW1197.99 g/mol
LogP27.76
Rot. Bonds16

About ethane;2-fluoro-5-phenylthiophene;2-hexyl-5-phenylthiophene;2-hexylsulfanyl-5-phenylthiophene;2-methyl-5-phenylthiophene;4-methyl-2-phenylthiophene

ethane;2-fluoro-5-phenylthiophene;2-hexyl-5-phenylthiophene;2-hexylsulfanyl-5-phenylthiophene;2-methyl-5-phenylthiophene;4-methyl-2-phenylthiophene (PubChem CID 157079204) has the molecular formula C74H97FS6 and a molecular weight of 1197.99 g/mol. Its IUPAC name is ethane;2-fluoro-5-phenylthiophene;2-hexyl-5-phenylthiophene;2-hexylsulfanyl-5-phenylthiophene;2-methyl-5-phenylthiophene;4-methyl-2-phenylthiophene.

Molecular Properties

Compound Nameethane;2-fluoro-5-phenylthiophene;2-hexyl-5-phenylthiophene;2-hexylsulfanyl-5-phenylthiophene;2-methyl-5-phenylthiophene;4-methyl-2-phenylthiophene
PubChem CID157079204
Molecular FormulaC74H97FS6
Molecular Weight1197.99 g/mol
Exact Mass1196.59
IUPAC Nameethane;2-fluoro-5-phenylthiophene;2-hexyl-5-phenylthiophene;2-hexylsulfanyl-5-phenylthiophene;2-methyl-5-phenylthiophene;4-methyl-2-phenylthiophene
SMILESCC.CC.CC.CC.CC.CCCCCCSc1ccc(-c2ccccc2)s1.CCCCCCc1ccc(-c2ccccc2)s1.Cc1ccc(-c2ccccc2)s1.Cc1csc(-c2ccccc2)c1.Fc1ccc(-c2ccccc2)s1
InChIInChI=1S/C16H20S2.C16H20S.2C11H10S.C10H7FS.5C2H6/c1-2-3-4-8-13-17-16-12-11-15(18-16)14-9-6-5-7-10-14;1-2-3-4-8-11-15-12-13-16(17-15)14-9-6-5-7-10-14;1-9-7-11(12-8-9)10-5-3-2-4-6-10;1-9-7-8-11(12-9)10-5-3-2-4-6-10;11-10-7-6-9(12-10)8-4-2-1-3-5-8;5*1-2/h5-7,9-12H,2-4,8,13H2,1H3;5-7,9-10,12-13H,2-4,8,11H2,1H3;2*2-8H,1H3;1-7H;5*1-2H3
InChIKeyADIGCGMRPPDIHR-UHFFFAOYSA-N
XLogP27.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001197.99
LogP ≤ 527.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 ethane;2-fluoro-5-phenylthiophene;2-hexyl-5-phenylthiophene;2-hexylsulfanyl-5-phenylthiophene;2-methyl-5-phenylthiophene;4-methyl-2-phenylthiophene?
The IUPAC name of ethane;2-fluoro-5-phenylthiophene;2-hexyl-5-phenylthiophene;2-hexylsulfanyl-5-phenylthiophene;2-methyl-5-phenylthiophene;4-methyl-2-phenylthiophene (CID 157079204) is ethane;2-fluoro-5-phenylthiophene;2-hexyl-5-phenylthiophene;2-hexylsulfanyl-5-phenylthiophene;2-methyl-5-phenylthiophene;4-methyl-2-phenylthiophene.
What is the SMILES notation for ethane;2-fluoro-5-phenylthiophene;2-hexyl-5-phenylthiophene;2-hexylsulfanyl-5-phenylthiophene;2-methyl-5-phenylthiophene;4-methyl-2-phenylthiophene?
The canonical SMILES for ethane;2-fluoro-5-phenylthiophene;2-hexyl-5-phenylthiophene;2-hexylsulfanyl-5-phenylthiophene;2-methyl-5-phenylthiophene;4-methyl-2-phenylthiophene is CC.CC.CC.CC.CC.CCCCCCSc1ccc(-c2ccccc2)s1.CCCCCCc1ccc(-c2ccccc2)s1.Cc1ccc(-c2ccccc2)s1.Cc1csc(-c2ccccc2)c1.Fc1ccc(-c2ccccc2)s1.
What is the InChIKey of ethane;2-fluoro-5-phenylthiophene;2-hexyl-5-phenylthiophene;2-hexylsulfanyl-5-phenylthiophene;2-methyl-5-phenylthiophene;4-methyl-2-phenylthiophene?
The InChIKey is ADIGCGMRPPDIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20S2.C16H20S.2C11H10S.C10H7FS.5C2H6/c1-2-3-4-8-13-17-16-12-11-15(18-16)14-9-6-5-7-10-14;1-2-3-4-8-11-15-12-13-16(17-15)14-9-6-5-7-10-14;1-9-7-11(12-8-9)10-5-3-2-4-6-10;1-9-7-8-11(12-9)10-5-3-2-4-6-10;11-10-7-6-9(12-10)8-4-2-1-3-5-8;5*1-2/h5-7,9-12H,2-4,8,13H2,1H3;5-7,9-10,12-13H,2-4,8,11H2,1H3;2*2-8H,1H3;1-7H;5*1-2H3.
What are the key properties of ethane;2-fluoro-5-phenylthiophene;2-hexyl-5-phenylthiophene;2-hexylsulfanyl-5-phenylthiophene;2-methyl-5-phenylthiophene;4-methyl-2-phenylthiophene?
ethane;2-fluoro-5-phenylthiophene;2-hexyl-5-phenylthiophene;2-hexylsulfanyl-5-phenylthiophene;2-methyl-5-phenylthiophene;4-methyl-2-phenylthiophene has a molecular weight of 1197.99 g/mol, XLogP of 27.76, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-fluoro-5-phenylthiophene;2-hexyl-5-phenylthiophene;2-hexylsulfanyl-5-phenylthiophene;2-methyl-5-phenylthiophene;4-methyl-2-phenylthiophene is sourced from PubChem (CID 157079204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).