(5R,7S)-7-tert-butyl-2,3,4-trimethyl-5-propan-2-yl-1,4-thiazepane

C15H31NS — CID 59907738

IUPAC(5R,7S)-7-tert-butyl-2,3,4-trimethyl-5-propan-2-yl-1,4-thiazepane
SMILESCC1S[C@H](C(C)(C)C)C[C@H](C(C)C)N(C)C1C
InChIInChI=1S/C15H31NS/c1-10(2)13-9-14(15(5,6)7)17-12(4)11(3)16(13)8/h10-14H,9H2,1-8H3/t11?,12?,13-,14+/m1/s1
InChIKeyIHEQIKFLPWWBDH-PQAZSJQKSA-N
MW257.49 g/mol
LogP4.27
Rot. Bonds1

About (5R,7S)-7-tert-butyl-2,3,4-trimethyl-5-propan-2-yl-1,4-thiazepane

(5R,7S)-7-tert-butyl-2,3,4-trimethyl-5-propan-2-yl-1,4-thiazepane (PubChem CID 59907738) has the molecular formula C15H31NS and a molecular weight of 257.49 g/mol. Its IUPAC name is (5R,7S)-7-tert-butyl-2,3,4-trimethyl-5-propan-2-yl-1,4-thiazepane.

Molecular Properties

Compound Name(5R,7S)-7-tert-butyl-2,3,4-trimethyl-5-propan-2-yl-1,4-thiazepane
PubChem CID59907738
Molecular FormulaC15H31NS
Molecular Weight257.49 g/mol
Exact Mass257.22
IUPAC Name(5R,7S)-7-tert-butyl-2,3,4-trimethyl-5-propan-2-yl-1,4-thiazepane
SMILESCC1S[C@H](C(C)(C)C)C[C@H](C(C)C)N(C)C1C
InChIInChI=1S/C15H31NS/c1-10(2)13-9-14(15(5,6)7)17-12(4)11(3)16(13)8/h10-14H,9H2,1-8H3/t11?,12?,13-,14+/m1/s1
InChIKeyIHEQIKFLPWWBDH-PQAZSJQKSA-N
XLogP4.27
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.49
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5R,7S)-7-tert-butyl-2,3,4-trimethyl-5-propan-2-yl-1,4-thiazepane?
The IUPAC name of (5R,7S)-7-tert-butyl-2,3,4-trimethyl-5-propan-2-yl-1,4-thiazepane (CID 59907738) is (5R,7S)-7-tert-butyl-2,3,4-trimethyl-5-propan-2-yl-1,4-thiazepane.
What is the SMILES notation for (5R,7S)-7-tert-butyl-2,3,4-trimethyl-5-propan-2-yl-1,4-thiazepane?
The canonical SMILES for (5R,7S)-7-tert-butyl-2,3,4-trimethyl-5-propan-2-yl-1,4-thiazepane is CC1S[C@H](C(C)(C)C)C[C@H](C(C)C)N(C)C1C.
What is the InChIKey of (5R,7S)-7-tert-butyl-2,3,4-trimethyl-5-propan-2-yl-1,4-thiazepane?
The InChIKey is IHEQIKFLPWWBDH-PQAZSJQKSA-N. The full InChI is InChI=1S/C15H31NS/c1-10(2)13-9-14(15(5,6)7)17-12(4)11(3)16(13)8/h10-14H,9H2,1-8H3/t11?,12?,13-,14+/m1/s1.
What are the key properties of (5R,7S)-7-tert-butyl-2,3,4-trimethyl-5-propan-2-yl-1,4-thiazepane?
(5R,7S)-7-tert-butyl-2,3,4-trimethyl-5-propan-2-yl-1,4-thiazepane has a molecular weight of 257.49 g/mol, XLogP of 4.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-7-tert-butyl-2,3,4-trimethyl-5-propan-2-yl-1,4-thiazepane is sourced from PubChem (CID 59907738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).