(2-methylpropan-2-yl)oxy-(2H-thiet-2-ylmethylamino)methanol

C9H17NO2S — CID 163766132

IUPAC(2-methylpropan-2-yl)oxy-(2H-thiet-2-ylmethylamino)methanol
SMILESCC(C)(C)OC(O)NCC1C=CS1
InChIInChI=1S/C9H17NO2S/c1-9(2,3)12-8(11)10-6-7-4-5-13-7/h4-5,7-8,10-11H,6H2,1-3H3
InChIKeyMCKUJUFYLPWFJQ-UHFFFAOYSA-N
MW203.31 g/mol
LogP1.30
Rot. Bonds4

About (2-methylpropan-2-yl)oxy-(2H-thiet-2-ylmethylamino)methanol

(2-methylpropan-2-yl)oxy-(2H-thiet-2-ylmethylamino)methanol (PubChem CID 163766132) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is (2-methylpropan-2-yl)oxy-(2H-thiet-2-ylmethylamino)methanol.

Molecular Properties

Compound Name(2-methylpropan-2-yl)oxy-(2H-thiet-2-ylmethylamino)methanol
PubChem CID163766132
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name(2-methylpropan-2-yl)oxy-(2H-thiet-2-ylmethylamino)methanol
SMILESCC(C)(C)OC(O)NCC1C=CS1
InChIInChI=1S/C9H17NO2S/c1-9(2,3)12-8(11)10-6-7-4-5-13-7/h4-5,7-8,10-11H,6H2,1-3H3
InChIKeyMCKUJUFYLPWFJQ-UHFFFAOYSA-N
XLogP1.30
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methylpropan-2-yl)oxy-(2H-thiet-2-ylmethylamino)methanol?
The IUPAC name of (2-methylpropan-2-yl)oxy-(2H-thiet-2-ylmethylamino)methanol (CID 163766132) is (2-methylpropan-2-yl)oxy-(2H-thiet-2-ylmethylamino)methanol.
What is the SMILES notation for (2-methylpropan-2-yl)oxy-(2H-thiet-2-ylmethylamino)methanol?
The canonical SMILES for (2-methylpropan-2-yl)oxy-(2H-thiet-2-ylmethylamino)methanol is CC(C)(C)OC(O)NCC1C=CS1.
What is the InChIKey of (2-methylpropan-2-yl)oxy-(2H-thiet-2-ylmethylamino)methanol?
The InChIKey is MCKUJUFYLPWFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-9(2,3)12-8(11)10-6-7-4-5-13-7/h4-5,7-8,10-11H,6H2,1-3H3.
What are the key properties of (2-methylpropan-2-yl)oxy-(2H-thiet-2-ylmethylamino)methanol?
(2-methylpropan-2-yl)oxy-(2H-thiet-2-ylmethylamino)methanol has a molecular weight of 203.31 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpropan-2-yl)oxy-(2H-thiet-2-ylmethylamino)methanol is sourced from PubChem (CID 163766132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).