1-(3-tert-butylazetidin-1-yl)-2-methyl-3-methylsulfanylpropan-2-ol

C12H25NOS — CID 106246311

IUPAC1-(3-tert-butylazetidin-1-yl)-2-methyl-3-methylsulfanylpropan-2-ol
SMILESCSCC(C)(O)CN1CC(C(C)(C)C)C1
InChIInChI=1S/C12H25NOS/c1-11(2,3)10-6-13(7-10)8-12(4,14)9-15-5/h10,14H,6-9H2,1-5H3
InChIKeyKBCAXVWTUGNNOW-UHFFFAOYSA-N
MW231.40 g/mol
LogP2.08
Rot. Bonds4

About 1-(3-tert-butylazetidin-1-yl)-2-methyl-3-methylsulfanylpropan-2-ol

1-(3-tert-butylazetidin-1-yl)-2-methyl-3-methylsulfanylpropan-2-ol (PubChem CID 106246311) has the molecular formula C12H25NOS and a molecular weight of 231.40 g/mol. Its IUPAC name is 1-(3-tert-butylazetidin-1-yl)-2-methyl-3-methylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1-(3-tert-butylazetidin-1-yl)-2-methyl-3-methylsulfanylpropan-2-ol
PubChem CID106246311
Molecular FormulaC12H25NOS
Molecular Weight231.40 g/mol
Exact Mass231.17
IUPAC Name1-(3-tert-butylazetidin-1-yl)-2-methyl-3-methylsulfanylpropan-2-ol
SMILESCSCC(C)(O)CN1CC(C(C)(C)C)C1
InChIInChI=1S/C12H25NOS/c1-11(2,3)10-6-13(7-10)8-12(4,14)9-15-5/h10,14H,6-9H2,1-5H3
InChIKeyKBCAXVWTUGNNOW-UHFFFAOYSA-N
XLogP2.08
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.40
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butylazetidin-1-yl)-2-methyl-3-methylsulfanylpropan-2-ol?
The IUPAC name of 1-(3-tert-butylazetidin-1-yl)-2-methyl-3-methylsulfanylpropan-2-ol (CID 106246311) is 1-(3-tert-butylazetidin-1-yl)-2-methyl-3-methylsulfanylpropan-2-ol.
What is the SMILES notation for 1-(3-tert-butylazetidin-1-yl)-2-methyl-3-methylsulfanylpropan-2-ol?
The canonical SMILES for 1-(3-tert-butylazetidin-1-yl)-2-methyl-3-methylsulfanylpropan-2-ol is CSCC(C)(O)CN1CC(C(C)(C)C)C1.
What is the InChIKey of 1-(3-tert-butylazetidin-1-yl)-2-methyl-3-methylsulfanylpropan-2-ol?
The InChIKey is KBCAXVWTUGNNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NOS/c1-11(2,3)10-6-13(7-10)8-12(4,14)9-15-5/h10,14H,6-9H2,1-5H3.
What are the key properties of 1-(3-tert-butylazetidin-1-yl)-2-methyl-3-methylsulfanylpropan-2-ol?
1-(3-tert-butylazetidin-1-yl)-2-methyl-3-methylsulfanylpropan-2-ol has a molecular weight of 231.40 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butylazetidin-1-yl)-2-methyl-3-methylsulfanylpropan-2-ol is sourced from PubChem (CID 106246311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).