3-(bromomethyl)-4-tert-butylsulfonylthiomorpholine

C9H18BrNO2S2 — CID 130769973

IUPAC3-(bromomethyl)-4-tert-butylsulfonylthiomorpholine
SMILESCC(C)(C)S(=O)(=O)N1CCSCC1CBr
InChIInChI=1S/C9H18BrNO2S2/c1-9(2,3)15(12,13)11-4-5-14-7-8(11)6-10/h8H,4-7H2,1-3H3
InChIKeyUAFYRGDRTRBHIE-UHFFFAOYSA-N
MW316.29 g/mol
LogP1.93
Rot. Bonds2

About 3-(bromomethyl)-4-tert-butylsulfonylthiomorpholine

3-(bromomethyl)-4-tert-butylsulfonylthiomorpholine (PubChem CID 130769973) has the molecular formula C9H18BrNO2S2 and a molecular weight of 316.29 g/mol. Its IUPAC name is 3-(bromomethyl)-4-tert-butylsulfonylthiomorpholine.

Molecular Properties

Compound Name3-(bromomethyl)-4-tert-butylsulfonylthiomorpholine
PubChem CID130769973
Molecular FormulaC9H18BrNO2S2
Molecular Weight316.29 g/mol
Exact Mass315.00
IUPAC Name3-(bromomethyl)-4-tert-butylsulfonylthiomorpholine
SMILESCC(C)(C)S(=O)(=O)N1CCSCC1CBr
InChIInChI=1S/C9H18BrNO2S2/c1-9(2,3)15(12,13)11-4-5-14-7-8(11)6-10/h8H,4-7H2,1-3H3
InChIKeyUAFYRGDRTRBHIE-UHFFFAOYSA-N
XLogP1.93
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-tert-butylsulfonylthiomorpholin-3-yl)acetic acid
CID 66445474
4-(bromomethylsulfonyl)-3-methylthiomorpholine
CID 83086793
2-(3-bromopropyl)-1-tert-butylsulfonylpyrrolidine
CID 80675102
3-(bromomethyl)-1-tert-butylsulfonyl-2-methylpyrrolidine
CID 131140524
(1-tert-butylsulfonylpyrrolidin-2-yl)methanamine
CID 63767722
3-(bromomethyl)-4-[(3,3-difluorocyclobutyl)methyl]thiomorpholine
CID 131166134
3-(bromomethyl)-4-(thiolan-3-yl)thiomorpholine
CID 164656486
2-(4-sulfamoylthiomorpholin-3-yl)acetic acid
CID 114958951
2-(1-tert-butylsulfonylpyrrolidin-2-yl)acetic acid
CID 63689892
1-(1-tert-butylsulfonylpiperidin-2-yl)propan-2-one
CID 79549113
2-[4-(3-methoxypropylsulfonyl)thiomorpholin-3-yl]acetic acid
CID 66445470
4-methylsulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane
CID 71801837

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-tert-butylsulfonylthiomorpholine?
The IUPAC name of 3-(bromomethyl)-4-tert-butylsulfonylthiomorpholine (CID 130769973) is 3-(bromomethyl)-4-tert-butylsulfonylthiomorpholine.
What is the SMILES notation for 3-(bromomethyl)-4-tert-butylsulfonylthiomorpholine?
The canonical SMILES for 3-(bromomethyl)-4-tert-butylsulfonylthiomorpholine is CC(C)(C)S(=O)(=O)N1CCSCC1CBr.
What is the InChIKey of 3-(bromomethyl)-4-tert-butylsulfonylthiomorpholine?
The InChIKey is UAFYRGDRTRBHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BrNO2S2/c1-9(2,3)15(12,13)11-4-5-14-7-8(11)6-10/h8H,4-7H2,1-3H3.
What are the key properties of 3-(bromomethyl)-4-tert-butylsulfonylthiomorpholine?
3-(bromomethyl)-4-tert-butylsulfonylthiomorpholine has a molecular weight of 316.29 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-tert-butylsulfonylthiomorpholine is sourced from PubChem (CID 130769973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).