1-(3-chloro-2-methylpropyl)sulfonyl-3-propan-2-ylazetidin-3-ol

C10H20ClNO3S — CID 107858942

IUPAC1-(3-chloro-2-methylpropyl)sulfonyl-3-propan-2-ylazetidin-3-ol
SMILESCC(CCl)CS(=O)(=O)N1CC(O)(C(C)C)C1
InChIInChI=1S/C10H20ClNO3S/c1-8(2)10(13)6-12(7-10)16(14,15)5-9(3)4-11/h8-9,13H,4-7H2,1-3H3
InChIKeyKVCGJLAAYBPWLC-UHFFFAOYSA-N
MW269.79 g/mol
LogP0.89
Rot. Bonds5

About 1-(3-chloro-2-methylpropyl)sulfonyl-3-propan-2-ylazetidin-3-ol

1-(3-chloro-2-methylpropyl)sulfonyl-3-propan-2-ylazetidin-3-ol (PubChem CID 107858942) has the molecular formula C10H20ClNO3S and a molecular weight of 269.79 g/mol. Its IUPAC name is 1-(3-chloro-2-methylpropyl)sulfonyl-3-propan-2-ylazetidin-3-ol.

Molecular Properties

Compound Name1-(3-chloro-2-methylpropyl)sulfonyl-3-propan-2-ylazetidin-3-ol
PubChem CID107858942
Molecular FormulaC10H20ClNO3S
Molecular Weight269.79 g/mol
Exact Mass269.09
IUPAC Name1-(3-chloro-2-methylpropyl)sulfonyl-3-propan-2-ylazetidin-3-ol
SMILESCC(CCl)CS(=O)(=O)N1CC(O)(C(C)C)C1
InChIInChI=1S/C10H20ClNO3S/c1-8(2)10(13)6-12(7-10)16(14,15)5-9(3)4-11/h8-9,13H,4-7H2,1-3H3
InChIKeyKVCGJLAAYBPWLC-UHFFFAOYSA-N
XLogP0.89
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.79
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylpropyl)sulfonyl-3-propan-2-ylazetidin-3-ol?
The IUPAC name of 1-(3-chloro-2-methylpropyl)sulfonyl-3-propan-2-ylazetidin-3-ol (CID 107858942) is 1-(3-chloro-2-methylpropyl)sulfonyl-3-propan-2-ylazetidin-3-ol.
What is the SMILES notation for 1-(3-chloro-2-methylpropyl)sulfonyl-3-propan-2-ylazetidin-3-ol?
The canonical SMILES for 1-(3-chloro-2-methylpropyl)sulfonyl-3-propan-2-ylazetidin-3-ol is CC(CCl)CS(=O)(=O)N1CC(O)(C(C)C)C1.
What is the InChIKey of 1-(3-chloro-2-methylpropyl)sulfonyl-3-propan-2-ylazetidin-3-ol?
The InChIKey is KVCGJLAAYBPWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20ClNO3S/c1-8(2)10(13)6-12(7-10)16(14,15)5-9(3)4-11/h8-9,13H,4-7H2,1-3H3.
What are the key properties of 1-(3-chloro-2-methylpropyl)sulfonyl-3-propan-2-ylazetidin-3-ol?
1-(3-chloro-2-methylpropyl)sulfonyl-3-propan-2-ylazetidin-3-ol has a molecular weight of 269.79 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylpropyl)sulfonyl-3-propan-2-ylazetidin-3-ol is sourced from PubChem (CID 107858942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).