(5S)-4,5-ditert-butyl-1,4-thiazepane

C13H27NS — CID 171587771

IUPAC(5S)-4,5-ditert-butyl-1,4-thiazepane
SMILESCC(C)(C)[C@@H]1CCSCCN1C(C)(C)C
InChIInChI=1S/C13H27NS/c1-12(2,3)11-7-9-15-10-8-14(11)13(4,5)6/h11H,7-10H2,1-6H3/t11-/m0/s1
InChIKeyASDVJGBCGVUPDT-NSHDSACASA-N
MW229.43 g/mol
LogP3.64
Rot. Bonds

About (5S)-4,5-ditert-butyl-1,4-thiazepane

(5S)-4,5-ditert-butyl-1,4-thiazepane (PubChem CID 171587771) has the molecular formula C13H27NS and a molecular weight of 229.43 g/mol. Its IUPAC name is (5S)-4,5-ditert-butyl-1,4-thiazepane.

Molecular Properties

Compound Name(5S)-4,5-ditert-butyl-1,4-thiazepane
PubChem CID171587771
Molecular FormulaC13H27NS
Molecular Weight229.43 g/mol
Exact Mass229.19
IUPAC Name(5S)-4,5-ditert-butyl-1,4-thiazepane
SMILESCC(C)(C)[C@@H]1CCSCCN1C(C)(C)C
InChIInChI=1S/C13H27NS/c1-12(2,3)11-7-9-15-10-8-14(11)13(4,5)6/h11H,7-10H2,1-6H3/t11-/m0/s1
InChIKeyASDVJGBCGVUPDT-NSHDSACASA-N
XLogP3.64
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.43
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

bis(1,2-ditert-butylpiperidine);1,2-ditert-butylpyrrolidine;ethane;methane;sulfane
CID 159802433
(5S)-4,5-ditert-butyl-1-methyl-1,4-diazepane
CID 171587505
(2R)-1-tert-butyl-2-methylpyrrolidine;(2S)-1-tert-butyl-2-methylpyrrolidine;1,2-ditert-butylpyrrolidine;ethane
CID 163972140
1,3-ditert-butyl-2,2-dideuterioaziridine
CID 10920773
1,2-ditert-butylpiperidin-4-one
CID 158896835
1,2-ditert-butyl-4-cyclopropylpiperidin-4-ol
CID 153289881
1-[2-(1-tert-butylazetidin-2-yl)propan-2-yl]pyrrolidine
CID 166966124
1,4-ditert-butyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 164706292
1-tert-butyl-2-(trifluoromethyl)piperidine
CID 58083437
2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;ethane
CID 161246587
1,2-ditert-butyl-4,4-difluoropiperidine;1,2-ditert-butyl-5,5-difluoropiperidine;1,2-ditert-butyl-4,4-difluoropyrrolidine;1,2-ditert-butyl-4-fluoropyrrolidine
CID 160819870
3,4-ditert-butyl-3-azabicyclo[4.1.0]heptane
CID 126576784

Frequently Asked Questions

What is the IUPAC name of (5S)-4,5-ditert-butyl-1,4-thiazepane?
The IUPAC name of (5S)-4,5-ditert-butyl-1,4-thiazepane (CID 171587771) is (5S)-4,5-ditert-butyl-1,4-thiazepane.
What is the SMILES notation for (5S)-4,5-ditert-butyl-1,4-thiazepane?
The canonical SMILES for (5S)-4,5-ditert-butyl-1,4-thiazepane is CC(C)(C)[C@@H]1CCSCCN1C(C)(C)C.
What is the InChIKey of (5S)-4,5-ditert-butyl-1,4-thiazepane?
The InChIKey is ASDVJGBCGVUPDT-NSHDSACASA-N. The full InChI is InChI=1S/C13H27NS/c1-12(2,3)11-7-9-15-10-8-14(11)13(4,5)6/h11H,7-10H2,1-6H3/t11-/m0/s1.
What are the key properties of (5S)-4,5-ditert-butyl-1,4-thiazepane?
(5S)-4,5-ditert-butyl-1,4-thiazepane has a molecular weight of 229.43 g/mol, XLogP of 3.64, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4,5-ditert-butyl-1,4-thiazepane is sourced from PubChem (CID 171587771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).