3,5-ditert-butyl-4-(3-methylhexan-3-yl)thiomorpholine

C19H39NS — CID 137410678

IUPAC3,5-ditert-butyl-4-(3-methylhexan-3-yl)thiomorpholine
SMILESCCCC(C)(CC)N1C(C(C)(C)C)CSCC1C(C)(C)C
InChIInChI=1S/C19H39NS/c1-10-12-19(9,11-2)20-15(17(3,4)5)13-21-14-16(20)18(6,7)8/h15-16H,10-14H2,1-9H3
InChIKeyUDUWRSLSQQTPTA-UHFFFAOYSA-N
MW313.60 g/mol
LogP5.83
Rot. Bonds4

About 3,5-ditert-butyl-4-(3-methylhexan-3-yl)thiomorpholine

3,5-ditert-butyl-4-(3-methylhexan-3-yl)thiomorpholine (PubChem CID 137410678) has the molecular formula C19H39NS and a molecular weight of 313.60 g/mol. Its IUPAC name is 3,5-ditert-butyl-4-(3-methylhexan-3-yl)thiomorpholine.

Molecular Properties

Compound Name3,5-ditert-butyl-4-(3-methylhexan-3-yl)thiomorpholine
PubChem CID137410678
Molecular FormulaC19H39NS
Molecular Weight313.60 g/mol
Exact Mass313.28
IUPAC Name3,5-ditert-butyl-4-(3-methylhexan-3-yl)thiomorpholine
SMILESCCCC(C)(CC)N1C(C(C)(C)C)CSCC1C(C)(C)C
InChIInChI=1S/C19H39NS/c1-10-12-19(9,11-2)20-15(17(3,4)5)13-21-14-16(20)18(6,7)8/h15-16H,10-14H2,1-9H3
InChIKeyUDUWRSLSQQTPTA-UHFFFAOYSA-N
XLogP5.83
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.60
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-4-(3-methylhexan-3-yl)thiomorpholine?
The IUPAC name of 3,5-ditert-butyl-4-(3-methylhexan-3-yl)thiomorpholine (CID 137410678) is 3,5-ditert-butyl-4-(3-methylhexan-3-yl)thiomorpholine.
What is the SMILES notation for 3,5-ditert-butyl-4-(3-methylhexan-3-yl)thiomorpholine?
The canonical SMILES for 3,5-ditert-butyl-4-(3-methylhexan-3-yl)thiomorpholine is CCCC(C)(CC)N1C(C(C)(C)C)CSCC1C(C)(C)C.
What is the InChIKey of 3,5-ditert-butyl-4-(3-methylhexan-3-yl)thiomorpholine?
The InChIKey is UDUWRSLSQQTPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39NS/c1-10-12-19(9,11-2)20-15(17(3,4)5)13-21-14-16(20)18(6,7)8/h15-16H,10-14H2,1-9H3.
What are the key properties of 3,5-ditert-butyl-4-(3-methylhexan-3-yl)thiomorpholine?
3,5-ditert-butyl-4-(3-methylhexan-3-yl)thiomorpholine has a molecular weight of 313.60 g/mol, XLogP of 5.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-4-(3-methylhexan-3-yl)thiomorpholine is sourced from PubChem (CID 137410678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).