2-chloro-4-(2-methylpropylsulfonylmethyl)thiophene;2-methyl-4-(2-methylpropylsulfonylmethyl)thiophene;3-(2-methylpropylsulfonylmethyl)thiophene;N-propan-2-yl-1-thiophen-2-ylmethanesulfonamide

C36H56ClNO8S8 — CID 160560390

IUPAC2-chloro-4-(2-methylpropylsulfonylmethyl)thiophene;2-methyl-4-(2-methylpropylsulfonylmethyl)thiophene;3-(2-methylpropylsulfonylmethyl)thiophene;N-propan-2-yl-1-thiophen-2-ylmethanesulfonamide
SMILESCC(C)CS(=O)(=O)Cc1ccsc1.CC(C)CS(=O)(=O)Cc1csc(Cl)c1.CC(C)NS(=O)(=O)Cc1cccs1.Cc1cc(CS(=O)(=O)CC(C)C)cs1
InChIInChI=1S/C10H16O2S2.C9H13ClO2S2.C9H14O2S2.C8H13NO2S2/c1-8(2)6-14(11,12)7-10-4-9(3)13-5-10;1-7(2)5-14(11,12)6-8-3-9(10)13-4-8;1-8(2)6-13(10,11)7-9-3-4-12-5-9;1-7(2)9-13(10,11)6-8-4-3-5-12-8/h4-5,8H,6-7H2,1-3H3;3-4,7H,5-6H2,1-2H3;3-5,8H,6-7H2,1-2H3;3-5,7,9H,6H2,1-2H3
InChIKeyQZFORMUOYPMWPH-UHFFFAOYSA-N
MW922.83 g/mol
LogP9.49
Rot. Bonds16

About 2-chloro-4-(2-methylpropylsulfonylmethyl)thiophene;2-methyl-4-(2-methylpropylsulfonylmethyl)thiophene;3-(2-methylpropylsulfonylmethyl)thiophene;N-propan-2-yl-1-thiophen-2-ylmethanesulfonamide

2-chloro-4-(2-methylpropylsulfonylmethyl)thiophene;2-methyl-4-(2-methylpropylsulfonylmethyl)thiophene;3-(2-methylpropylsulfonylmethyl)thiophene;N-propan-2-yl-1-thiophen-2-ylmethanesulfonamide (PubChem CID 160560390) has the molecular formula C36H56ClNO8S8 and a molecular weight of 922.83 g/mol. Its IUPAC name is 2-chloro-4-(2-methylpropylsulfonylmethyl)thiophene;2-methyl-4-(2-methylpropylsulfonylmethyl)thiophene;3-(2-methylpropylsulfonylmethyl)thiophene;N-propan-2-yl-1-thiophen-2-ylmethanesulfonamide.

Molecular Properties

Compound Name2-chloro-4-(2-methylpropylsulfonylmethyl)thiophene;2-methyl-4-(2-methylpropylsulfonylmethyl)thiophene;3-(2-methylpropylsulfonylmethyl)thiophene;N-propan-2-yl-1-thiophen-2-ylmethanesulfonamide
PubChem CID160560390
Molecular FormulaC36H56ClNO8S8
Molecular Weight922.83 g/mol
Exact Mass921.15
IUPAC Name2-chloro-4-(2-methylpropylsulfonylmethyl)thiophene;2-methyl-4-(2-methylpropylsulfonylmethyl)thiophene;3-(2-methylpropylsulfonylmethyl)thiophene;N-propan-2-yl-1-thiophen-2-ylmethanesulfonamide
SMILESCC(C)CS(=O)(=O)Cc1ccsc1.CC(C)CS(=O)(=O)Cc1csc(Cl)c1.CC(C)NS(=O)(=O)Cc1cccs1.Cc1cc(CS(=O)(=O)CC(C)C)cs1
InChIInChI=1S/C10H16O2S2.C9H13ClO2S2.C9H14O2S2.C8H13NO2S2/c1-8(2)6-14(11,12)7-10-4-9(3)13-5-10;1-7(2)5-14(11,12)6-8-3-9(10)13-4-8;1-8(2)6-13(10,11)7-9-3-4-12-5-9;1-7(2)9-13(10,11)6-8-4-3-5-12-8/h4-5,8H,6-7H2,1-3H3;3-4,7H,5-6H2,1-2H3;3-5,8H,6-7H2,1-2H3;3-5,7,9H,6H2,1-2H3
InChIKeyQZFORMUOYPMWPH-UHFFFAOYSA-N
XLogP9.49
TPSA148.59 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500922.83
LogP ≤ 59.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2-methylpropylsulfonylmethyl)thiophene;2-methyl-4-(2-methylpropylsulfonylmethyl)thiophene;3-(2-methylpropylsulfonylmethyl)thiophene;N-propan-2-yl-1-thiophen-2-ylmethanesulfonamide?
The IUPAC name of 2-chloro-4-(2-methylpropylsulfonylmethyl)thiophene;2-methyl-4-(2-methylpropylsulfonylmethyl)thiophene;3-(2-methylpropylsulfonylmethyl)thiophene;N-propan-2-yl-1-thiophen-2-ylmethanesulfonamide (CID 160560390) is 2-chloro-4-(2-methylpropylsulfonylmethyl)thiophene;2-methyl-4-(2-methylpropylsulfonylmethyl)thiophene;3-(2-methylpropylsulfonylmethyl)thiophene;N-propan-2-yl-1-thiophen-2-ylmethanesulfonamide.
What is the SMILES notation for 2-chloro-4-(2-methylpropylsulfonylmethyl)thiophene;2-methyl-4-(2-methylpropylsulfonylmethyl)thiophene;3-(2-methylpropylsulfonylmethyl)thiophene;N-propan-2-yl-1-thiophen-2-ylmethanesulfonamide?
The canonical SMILES for 2-chloro-4-(2-methylpropylsulfonylmethyl)thiophene;2-methyl-4-(2-methylpropylsulfonylmethyl)thiophene;3-(2-methylpropylsulfonylmethyl)thiophene;N-propan-2-yl-1-thiophen-2-ylmethanesulfonamide is CC(C)CS(=O)(=O)Cc1ccsc1.CC(C)CS(=O)(=O)Cc1csc(Cl)c1.CC(C)NS(=O)(=O)Cc1cccs1.Cc1cc(CS(=O)(=O)CC(C)C)cs1.
What is the InChIKey of 2-chloro-4-(2-methylpropylsulfonylmethyl)thiophene;2-methyl-4-(2-methylpropylsulfonylmethyl)thiophene;3-(2-methylpropylsulfonylmethyl)thiophene;N-propan-2-yl-1-thiophen-2-ylmethanesulfonamide?
The InChIKey is QZFORMUOYPMWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2S2.C9H13ClO2S2.C9H14O2S2.C8H13NO2S2/c1-8(2)6-14(11,12)7-10-4-9(3)13-5-10;1-7(2)5-14(11,12)6-8-3-9(10)13-4-8;1-8(2)6-13(10,11)7-9-3-4-12-5-9;1-7(2)9-13(10,11)6-8-4-3-5-12-8/h4-5,8H,6-7H2,1-3H3;3-4,7H,5-6H2,1-2H3;3-5,8H,6-7H2,1-2H3;3-5,7,9H,6H2,1-2H3.
What are the key properties of 2-chloro-4-(2-methylpropylsulfonylmethyl)thiophene;2-methyl-4-(2-methylpropylsulfonylmethyl)thiophene;3-(2-methylpropylsulfonylmethyl)thiophene;N-propan-2-yl-1-thiophen-2-ylmethanesulfonamide?
2-chloro-4-(2-methylpropylsulfonylmethyl)thiophene;2-methyl-4-(2-methylpropylsulfonylmethyl)thiophene;3-(2-methylpropylsulfonylmethyl)thiophene;N-propan-2-yl-1-thiophen-2-ylmethanesulfonamide has a molecular weight of 922.83 g/mol, XLogP of 9.49, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2-methylpropylsulfonylmethyl)thiophene;2-methyl-4-(2-methylpropylsulfonylmethyl)thiophene;3-(2-methylpropylsulfonylmethyl)thiophene;N-propan-2-yl-1-thiophen-2-ylmethanesulfonamide is sourced from PubChem (CID 160560390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).