2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethanol;4-chlorobenzenethiol;2-chloro-5-isocyanothiophene;2-(4-chlorophenyl)sulfanyl-5-ethylthiophene;2-[4-(5-ethylthiophen-2-yl)sulfonylphenyl]sulfonylethanol;methane;hydrochloride

C51H54Cl4N2O10S10 — CID 158737558

About 2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethanol;4-chlorobenzenethiol;2-chloro-5-isocyanothiophene;2-(4-chlorophenyl)sulfanyl-5-ethylthiophene;2-[4-(5-ethylthiophen-2-yl)sulfonylphenyl]sulfonylethanol;methane;hydrochloride

2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethanol;4-chlorobenzenethiol;2-chloro-5-isocyanothiophene;2-(4-chlorophenyl)sulfanyl-5-ethylthiophene;2-[4-(5-ethylthiophen-2-yl)sulfonylphenyl]sulfonylethanol;methane;hydrochloride (PubChem CID 158737558) has the molecular formula C51H54Cl4N2O10S10 and a molecular weight of 1317.48 g/mol. Its IUPAC name is 2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethanol;4-chlorobenzenethiol;2-chloro-5-isocyanothiophene;2-(4-chlorophenyl)sulfanyl-5-ethylthiophene;2-[4-(5-ethylthiophen-2-yl)sulfonylphenyl]sulfonylethanol;methane;hydrochloride.

Molecular Properties

• Compound Name: 2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethanol;4-chlorobenzenethiol;2-chloro-5-isocyanothiophene;2-(4-chlorophenyl)sulfanyl-5-ethylthiophene;2-[4-(5-ethylthiophen-2-yl)sulfonylphenyl]sulfonylethanol;methane;hydrochloride
• PubChem CID: 158737558
• Molecular Formula: C51H54Cl4N2O10S10
• Molecular Weight: 1317.48 g/mol
• Exact Mass: 1313.97
• IUPAC Name: 2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethanol;4-chlorobenzenethiol;2-chloro-5-isocyanothiophene;2-(4-chlorophenyl)sulfanyl-5-ethylthiophene;2-[4-(5-ethylthiophen-2-yl)sulfonylphenyl]sulfonylethanol;methane;hydrochloride
• SMILES: C.CCc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)CCO)cc2)s1.CCc1ccc(Sc2ccc(Cl)cc2)s1.Cl.NCc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)CCO)cc2)s1.Sc1ccc(Cl)cc1.[C-]#[N+]c1ccc(Cl)s1
• InChI: InChI=1S/C14H16O5S3.C13H15NO5S3.C12H11ClS2.C6H5ClS.C5H2ClNS.CH4.ClH/c1-2-11-3-8-14(20-11)22(18,19)13-6-4-12(5-7-13)21(16,17)10-9-15;14-9-10-1-6-13(20-10)22(18,19)12-4-2-11(3-5-12)21(16,17)8-7-15;1-2-10-7-8-12(14-10)15-11-5-3-9(13)4-6-11;7-5-1-3-6(8)4-2-5;1-7-5-3-2-4(6)8-5;;/h3-8,15H,2,9-10H2,1H3;1-6,15H,7-9,14H2;3-8H,2H2,1H3;1-4,8H;2-3H;1H4;1H
• InChIKey: ZVVBDDUXCMNFLW-UHFFFAOYSA-N
• XLogP: 14.47
• TPSA: 207.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1317.48
LogP ≤ 5	14.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethanol;4-chlorobenzenethiol;2-chloro-5-isocyanothiophene;2-(4-chlorophenyl)sulfanyl-5-ethylthiophene;2-[4-(5-ethylthiophen-2-yl)sulfonylphenyl]sulfonylethanol;methane;hydrochloride?

The IUPAC name of 2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethanol;4-chlorobenzenethiol;2-chloro-5-isocyanothiophene;2-(4-chlorophenyl)sulfanyl-5-ethylthiophene;2-[4-(5-ethylthiophen-2-yl)sulfonylphenyl]sulfonylethanol;methane;hydrochloride (CID 158737558) is 2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethanol;4-chlorobenzenethiol;2-chloro-5-isocyanothiophene;2-(4-chlorophenyl)sulfanyl-5-ethylthiophene;2-[4-(5-ethylthiophen-2-yl)sulfonylphenyl]sulfonylethanol;methane;hydrochloride.

What is the SMILES notation for 2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethanol;4-chlorobenzenethiol;2-chloro-5-isocyanothiophene;2-(4-chlorophenyl)sulfanyl-5-ethylthiophene;2-[4-(5-ethylthiophen-2-yl)sulfonylphenyl]sulfonylethanol;methane;hydrochloride?

The canonical SMILES for 2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethanol;4-chlorobenzenethiol;2-chloro-5-isocyanothiophene;2-(4-chlorophenyl)sulfanyl-5-ethylthiophene;2-[4-(5-ethylthiophen-2-yl)sulfonylphenyl]sulfonylethanol;methane;hydrochloride is C.CCc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)CCO)cc2)s1.CCc1ccc(Sc2ccc(Cl)cc2)s1.Cl.NCc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)CCO)cc2)s1.Sc1ccc(Cl)cc1.[C-]#[N+]c1ccc(Cl)s1.

What is the InChIKey of 2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethanol;4-chlorobenzenethiol;2-chloro-5-isocyanothiophene;2-(4-chlorophenyl)sulfanyl-5-ethylthiophene;2-[4-(5-ethylthiophen-2-yl)sulfonylphenyl]sulfonylethanol;methane;hydrochloride?

The InChIKey is ZVVBDDUXCMNFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5S3.C13H15NO5S3.C12H11ClS2.C6H5ClS.C5H2ClNS.CH4.ClH/c1-2-11-3-8-14(20-11)22(18,19)13-6-4-12(5-7-13)21(16,17)10-9-15;14-9-10-1-6-13(20-10)22(18,19)12-4-2-11(3-5-12)21(16,17)8-7-15;1-2-10-7-8-12(14-10)15-11-5-3-9(13)4-6-11;7-5-1-3-6(8)4-2-5;1-7-5-3-2-4(6)8-5;;/h3-8,15H,2,9-10H2,1H3;1-6,15H,7-9,14H2;3-8H,2H2,1H3;1-4,8H;2-3H;1H4;1H.

What are the key properties of 2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethanol;4-chlorobenzenethiol;2-chloro-5-isocyanothiophene;2-(4-chlorophenyl)sulfanyl-5-ethylthiophene;2-[4-(5-ethylthiophen-2-yl)sulfonylphenyl]sulfonylethanol;methane;hydrochloride?

2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethanol;4-chlorobenzenethiol;2-chloro-5-isocyanothiophene;2-(4-chlorophenyl)sulfanyl-5-ethylthiophene;2-[4-(5-ethylthiophen-2-yl)sulfonylphenyl]sulfonylethanol;methane;hydrochloride has a molecular weight of 1317.48 g/mol, XLogP of 14.47, 15 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethanol;4-chlorobenzenethiol;2-chloro-5-isocyanothiophene;2-(4-chlorophenyl)sulfanyl-5-ethylthiophene;2-[4-(5-ethylthiophen-2-yl)sulfonylphenyl]sulfonylethanol;methane;hydrochloride is sourced from PubChem (CID 158737558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).