2-methyl-1-[2-[(5-methylthiophen-2-yl)methylamino]ethylsulfanyl]propan-2-ol

C12H21NOS2 — CID 115630880

IUPAC2-methyl-1-[2-[(5-methylthiophen-2-yl)methylamino]ethylsulfanyl]propan-2-ol
SMILESCc1ccc(CNCCSCC(C)(C)O)s1
InChIInChI=1S/C12H21NOS2/c1-10-4-5-11(16-10)8-13-6-7-15-9-12(2,3)14/h4-5,13-14H,6-9H2,1-3H3
InChIKeyHOXDWERRTBVMJO-UHFFFAOYSA-N
MW259.44 g/mol
LogP2.65
Rot. Bonds7

About 2-methyl-1-[2-[(5-methylthiophen-2-yl)methylamino]ethylsulfanyl]propan-2-ol

2-methyl-1-[2-[(5-methylthiophen-2-yl)methylamino]ethylsulfanyl]propan-2-ol (PubChem CID 115630880) has the molecular formula C12H21NOS2 and a molecular weight of 259.44 g/mol. Its IUPAC name is 2-methyl-1-[2-[(5-methylthiophen-2-yl)methylamino]ethylsulfanyl]propan-2-ol.

Molecular Properties

Compound Name2-methyl-1-[2-[(5-methylthiophen-2-yl)methylamino]ethylsulfanyl]propan-2-ol
PubChem CID115630880
Molecular FormulaC12H21NOS2
Molecular Weight259.44 g/mol
Exact Mass259.11
IUPAC Name2-methyl-1-[2-[(5-methylthiophen-2-yl)methylamino]ethylsulfanyl]propan-2-ol
SMILESCc1ccc(CNCCSCC(C)(C)O)s1
InChIInChI=1S/C12H21NOS2/c1-10-4-5-11(16-10)8-13-6-7-15-9-12(2,3)14/h4-5,13-14H,6-9H2,1-3H3
InChIKeyHOXDWERRTBVMJO-UHFFFAOYSA-N
XLogP2.65
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.44
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methyl-1-[2-[(5-methylthiophen-2-yl)methylamino]ethylsulfanyl]propan-2-ol?
The IUPAC name of 2-methyl-1-[2-[(5-methylthiophen-2-yl)methylamino]ethylsulfanyl]propan-2-ol (CID 115630880) is 2-methyl-1-[2-[(5-methylthiophen-2-yl)methylamino]ethylsulfanyl]propan-2-ol.
What is the SMILES notation for 2-methyl-1-[2-[(5-methylthiophen-2-yl)methylamino]ethylsulfanyl]propan-2-ol?
The canonical SMILES for 2-methyl-1-[2-[(5-methylthiophen-2-yl)methylamino]ethylsulfanyl]propan-2-ol is Cc1ccc(CNCCSCC(C)(C)O)s1.
What is the InChIKey of 2-methyl-1-[2-[(5-methylthiophen-2-yl)methylamino]ethylsulfanyl]propan-2-ol?
The InChIKey is HOXDWERRTBVMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NOS2/c1-10-4-5-11(16-10)8-13-6-7-15-9-12(2,3)14/h4-5,13-14H,6-9H2,1-3H3.
What are the key properties of 2-methyl-1-[2-[(5-methylthiophen-2-yl)methylamino]ethylsulfanyl]propan-2-ol?
2-methyl-1-[2-[(5-methylthiophen-2-yl)methylamino]ethylsulfanyl]propan-2-ol has a molecular weight of 259.44 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-[(5-methylthiophen-2-yl)methylamino]ethylsulfanyl]propan-2-ol is sourced from PubChem (CID 115630880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).