2-[(2S)-azetidin-2-yl]ethyl-methyl-di(propan-2-yl)-λ4-sulfane

C12H27NS — CID 170366046

IUPAC2-[(2S)-azetidin-2-yl]ethyl-methyl-di(propan-2-yl)-λ4-sulfane
SMILESCC(C)S(C)(CC[C@@H]1CCN1)C(C)C
InChIInChI=1S/C12H27NS/c1-10(2)14(5,11(3)4)9-7-12-6-8-13-12/h10-13H,6-9H2,1-5H3/t12-/m0/s1
InChIKeyNRTGYNUPGDGPIV-LBPRGKRZSA-N
MW217.42 g/mol
LogP2.99
Rot. Bonds5

About 2-[(2S)-azetidin-2-yl]ethyl-methyl-di(propan-2-yl)-λ4-sulfane

2-[(2S)-azetidin-2-yl]ethyl-methyl-di(propan-2-yl)-λ4-sulfane (PubChem CID 170366046) has the molecular formula C12H27NS and a molecular weight of 217.42 g/mol. Its IUPAC name is 2-[(2S)-azetidin-2-yl]ethyl-methyl-di(propan-2-yl)-λ4-sulfane.

Molecular Properties

Compound Name2-[(2S)-azetidin-2-yl]ethyl-methyl-di(propan-2-yl)-λ4-sulfane
PubChem CID170366046
Molecular FormulaC12H27NS
Molecular Weight217.42 g/mol
Exact Mass217.19
IUPAC Name2-[(2S)-azetidin-2-yl]ethyl-methyl-di(propan-2-yl)-λ4-sulfane
SMILESCC(C)S(C)(CC[C@@H]1CCN1)C(C)C
InChIInChI=1S/C12H27NS/c1-10(2)14(5,11(3)4)9-7-12-6-8-13-12/h10-13H,6-9H2,1-5H3/t12-/m0/s1
InChIKeyNRTGYNUPGDGPIV-LBPRGKRZSA-N
XLogP2.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.42
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-azetidin-2-yl]ethyl-methyl-di(propan-2-yl)-λ4-sulfane?
The IUPAC name of 2-[(2S)-azetidin-2-yl]ethyl-methyl-di(propan-2-yl)-λ4-sulfane (CID 170366046) is 2-[(2S)-azetidin-2-yl]ethyl-methyl-di(propan-2-yl)-λ4-sulfane.
What is the SMILES notation for 2-[(2S)-azetidin-2-yl]ethyl-methyl-di(propan-2-yl)-λ4-sulfane?
The canonical SMILES for 2-[(2S)-azetidin-2-yl]ethyl-methyl-di(propan-2-yl)-λ4-sulfane is CC(C)S(C)(CC[C@@H]1CCN1)C(C)C.
What is the InChIKey of 2-[(2S)-azetidin-2-yl]ethyl-methyl-di(propan-2-yl)-λ4-sulfane?
The InChIKey is NRTGYNUPGDGPIV-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H27NS/c1-10(2)14(5,11(3)4)9-7-12-6-8-13-12/h10-13H,6-9H2,1-5H3/t12-/m0/s1.
What are the key properties of 2-[(2S)-azetidin-2-yl]ethyl-methyl-di(propan-2-yl)-λ4-sulfane?
2-[(2S)-azetidin-2-yl]ethyl-methyl-di(propan-2-yl)-λ4-sulfane has a molecular weight of 217.42 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-azetidin-2-yl]ethyl-methyl-di(propan-2-yl)-λ4-sulfane is sourced from PubChem (CID 170366046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).