ethane;2-fluoro-5-thiophen-2-yl-1H-pyrrole;2-(furan-2-yl)-1H-pyrrole;2-hexyl-5-thiophen-2-yl-1H-pyrrole;2-methyl-5-thiophen-2-yl-1H-pyrrole;(5-thiophen-2-yl-1H-pyrrol-2-yl)methanethiol

C58H80FN5OS5 — CID 158409922

IUPACethane;2-fluoro-5-thiophen-2-yl-1H-pyrrole;2-(furan-2-yl)-1H-pyrrole;2-hexyl-5-thiophen-2-yl-1H-pyrrole;2-methyl-5-thiophen-2-yl-1H-pyrrole;(5-thiophen-2-yl-1H-pyrrol-2-yl)methanethiol
SMILESCC.CC.CC.CC.CC.CCCCCCc1ccc(-c2cccs2)[nH]1.Cc1ccc(-c2cccs2)[nH]1.Fc1ccc(-c2cccs2)[nH]1.SCc1ccc(-c2cccs2)[nH]1.c1c[nH]c(-c2ccco2)c1
InChIInChI=1S/C14H19NS.C9H9NS2.C9H9NS.C8H6FNS.C8H7NO.5C2H6/c1-2-3-4-5-7-12-9-10-13(15-12)14-8-6-11-16-14;11-6-7-3-4-8(10-7)9-2-1-5-12-9;1-7-4-5-8(10-7)9-3-2-6-11-9;9-8-4-3-6(10-8)7-2-1-5-11-7;1-3-7(9-5-1)8-4-2-6-10-8;5*1-2/h6,8-11,15H,2-5,7H2,1H3;1-5,10-11H,6H2;2-6,10H,1H3;1-5,10H;1-6,9H;5*1-2H3
InChIKeyGZEFTBDYMHWFTQ-UHFFFAOYSA-N
MW1042.64 g/mol
LogP21.38
Rot. Bonds11

About ethane;2-fluoro-5-thiophen-2-yl-1H-pyrrole;2-(furan-2-yl)-1H-pyrrole;2-hexyl-5-thiophen-2-yl-1H-pyrrole;2-methyl-5-thiophen-2-yl-1H-pyrrole;(5-thiophen-2-yl-1H-pyrrol-2-yl)methanethiol

ethane;2-fluoro-5-thiophen-2-yl-1H-pyrrole;2-(furan-2-yl)-1H-pyrrole;2-hexyl-5-thiophen-2-yl-1H-pyrrole;2-methyl-5-thiophen-2-yl-1H-pyrrole;(5-thiophen-2-yl-1H-pyrrol-2-yl)methanethiol (PubChem CID 158409922) has the molecular formula C58H80FN5OS5 and a molecular weight of 1042.64 g/mol. Its IUPAC name is ethane;2-fluoro-5-thiophen-2-yl-1H-pyrrole;2-(furan-2-yl)-1H-pyrrole;2-hexyl-5-thiophen-2-yl-1H-pyrrole;2-methyl-5-thiophen-2-yl-1H-pyrrole;(5-thiophen-2-yl-1H-pyrrol-2-yl)methanethiol.

Molecular Properties

Compound Nameethane;2-fluoro-5-thiophen-2-yl-1H-pyrrole;2-(furan-2-yl)-1H-pyrrole;2-hexyl-5-thiophen-2-yl-1H-pyrrole;2-methyl-5-thiophen-2-yl-1H-pyrrole;(5-thiophen-2-yl-1H-pyrrol-2-yl)methanethiol
PubChem CID158409922
Molecular FormulaC58H80FN5OS5
Molecular Weight1042.64 g/mol
Exact Mass1041.50
IUPAC Nameethane;2-fluoro-5-thiophen-2-yl-1H-pyrrole;2-(furan-2-yl)-1H-pyrrole;2-hexyl-5-thiophen-2-yl-1H-pyrrole;2-methyl-5-thiophen-2-yl-1H-pyrrole;(5-thiophen-2-yl-1H-pyrrol-2-yl)methanethiol
SMILESCC.CC.CC.CC.CC.CCCCCCc1ccc(-c2cccs2)[nH]1.Cc1ccc(-c2cccs2)[nH]1.Fc1ccc(-c2cccs2)[nH]1.SCc1ccc(-c2cccs2)[nH]1.c1c[nH]c(-c2ccco2)c1
InChIInChI=1S/C14H19NS.C9H9NS2.C9H9NS.C8H6FNS.C8H7NO.5C2H6/c1-2-3-4-5-7-12-9-10-13(15-12)14-8-6-11-16-14;11-6-7-3-4-8(10-7)9-2-1-5-12-9;1-7-4-5-8(10-7)9-3-2-6-11-9;9-8-4-3-6(10-8)7-2-1-5-11-7;1-3-7(9-5-1)8-4-2-6-10-8;5*1-2/h6,8-11,15H,2-5,7H2,1H3;1-5,10-11H,6H2;2-6,10H,1H3;1-5,10H;1-6,9H;5*1-2H3
InChIKeyGZEFTBDYMHWFTQ-UHFFFAOYSA-N
XLogP21.38
TPSA92.09 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001042.64
LogP ≤ 521.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze ethane;2-fluoro-5-thiophen-2-yl-1H-pyrrole;2-(furan-2-yl)-1H-pyrrole;2-hexyl-5-thiophen-2-yl-1H-pyrrole;2-methyl-5-thiophen-2-yl-1H-pyrrole;(5-thiophen-2-yl-1H-pyrrol-2-yl)methanethiol with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;2-fluoro-5-thiophen-2-yl-1H-pyrrole;2-(furan-2-yl)-1H-pyrrole;2-hexyl-5-thiophen-2-yl-1H-pyrrole;2-methyl-5-thiophen-2-yl-1H-pyrrole;(5-thiophen-2-yl-1H-pyrrol-2-yl)methanethiol?
The IUPAC name of ethane;2-fluoro-5-thiophen-2-yl-1H-pyrrole;2-(furan-2-yl)-1H-pyrrole;2-hexyl-5-thiophen-2-yl-1H-pyrrole;2-methyl-5-thiophen-2-yl-1H-pyrrole;(5-thiophen-2-yl-1H-pyrrol-2-yl)methanethiol (CID 158409922) is ethane;2-fluoro-5-thiophen-2-yl-1H-pyrrole;2-(furan-2-yl)-1H-pyrrole;2-hexyl-5-thiophen-2-yl-1H-pyrrole;2-methyl-5-thiophen-2-yl-1H-pyrrole;(5-thiophen-2-yl-1H-pyrrol-2-yl)methanethiol.
What is the SMILES notation for ethane;2-fluoro-5-thiophen-2-yl-1H-pyrrole;2-(furan-2-yl)-1H-pyrrole;2-hexyl-5-thiophen-2-yl-1H-pyrrole;2-methyl-5-thiophen-2-yl-1H-pyrrole;(5-thiophen-2-yl-1H-pyrrol-2-yl)methanethiol?
The canonical SMILES for ethane;2-fluoro-5-thiophen-2-yl-1H-pyrrole;2-(furan-2-yl)-1H-pyrrole;2-hexyl-5-thiophen-2-yl-1H-pyrrole;2-methyl-5-thiophen-2-yl-1H-pyrrole;(5-thiophen-2-yl-1H-pyrrol-2-yl)methanethiol is CC.CC.CC.CC.CC.CCCCCCc1ccc(-c2cccs2)[nH]1.Cc1ccc(-c2cccs2)[nH]1.Fc1ccc(-c2cccs2)[nH]1.SCc1ccc(-c2cccs2)[nH]1.c1c[nH]c(-c2ccco2)c1.
What is the InChIKey of ethane;2-fluoro-5-thiophen-2-yl-1H-pyrrole;2-(furan-2-yl)-1H-pyrrole;2-hexyl-5-thiophen-2-yl-1H-pyrrole;2-methyl-5-thiophen-2-yl-1H-pyrrole;(5-thiophen-2-yl-1H-pyrrol-2-yl)methanethiol?
The InChIKey is GZEFTBDYMHWFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NS.C9H9NS2.C9H9NS.C8H6FNS.C8H7NO.5C2H6/c1-2-3-4-5-7-12-9-10-13(15-12)14-8-6-11-16-14;11-6-7-3-4-8(10-7)9-2-1-5-12-9;1-7-4-5-8(10-7)9-3-2-6-11-9;9-8-4-3-6(10-8)7-2-1-5-11-7;1-3-7(9-5-1)8-4-2-6-10-8;5*1-2/h6,8-11,15H,2-5,7H2,1H3;1-5,10-11H,6H2;2-6,10H,1H3;1-5,10H;1-6,9H;5*1-2H3.
What are the key properties of ethane;2-fluoro-5-thiophen-2-yl-1H-pyrrole;2-(furan-2-yl)-1H-pyrrole;2-hexyl-5-thiophen-2-yl-1H-pyrrole;2-methyl-5-thiophen-2-yl-1H-pyrrole;(5-thiophen-2-yl-1H-pyrrol-2-yl)methanethiol?
ethane;2-fluoro-5-thiophen-2-yl-1H-pyrrole;2-(furan-2-yl)-1H-pyrrole;2-hexyl-5-thiophen-2-yl-1H-pyrrole;2-methyl-5-thiophen-2-yl-1H-pyrrole;(5-thiophen-2-yl-1H-pyrrol-2-yl)methanethiol has a molecular weight of 1042.64 g/mol, XLogP of 21.38, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-fluoro-5-thiophen-2-yl-1H-pyrrole;2-(furan-2-yl)-1H-pyrrole;2-hexyl-5-thiophen-2-yl-1H-pyrrole;2-methyl-5-thiophen-2-yl-1H-pyrrole;(5-thiophen-2-yl-1H-pyrrol-2-yl)methanethiol is sourced from PubChem (CID 158409922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).