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

C14H29NS — CID 59907663

IUPAC(5R,7S)-7-tert-butyl-2,3-dimethyl-5-propan-2-yl-1,4-thiazepane
SMILESCC1N[C@@H](C(C)C)C[C@@H](C(C)(C)C)SC1C
InChIInChI=1S/C14H29NS/c1-9(2)12-8-13(14(5,6)7)16-11(4)10(3)15-12/h9-13,15H,8H2,1-7H3/t10?,11?,12-,13+/m1/s1
InChIKeyWFERWHWSPFEBFY-TUUUFIMRSA-N
MW243.46 g/mol
LogP3.93
Rot. Bonds1

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

(5R,7S)-7-tert-butyl-2,3-dimethyl-5-propan-2-yl-1,4-thiazepane (PubChem CID 59907663) has the molecular formula C14H29NS and a molecular weight of 243.46 g/mol. Its IUPAC name is (5R,7S)-7-tert-butyl-2,3-dimethyl-5-propan-2-yl-1,4-thiazepane.

Molecular Properties

Compound Name(5R,7S)-7-tert-butyl-2,3-dimethyl-5-propan-2-yl-1,4-thiazepane
PubChem CID59907663
Molecular FormulaC14H29NS
Molecular Weight243.46 g/mol
Exact Mass243.20
IUPAC Name(5R,7S)-7-tert-butyl-2,3-dimethyl-5-propan-2-yl-1,4-thiazepane
SMILESCC1N[C@@H](C(C)C)C[C@@H](C(C)(C)C)SC1C
InChIInChI=1S/C14H29NS/c1-9(2)12-8-13(14(5,6)7)16-11(4)10(3)15-12/h9-13,15H,8H2,1-7H3/t10?,11?,12-,13+/m1/s1
InChIKeyWFERWHWSPFEBFY-TUUUFIMRSA-N
XLogP3.93
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.46
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5R,7S)-7-tert-butyl-2,3-dimethyl-5-propan-2-yl-1,4-thiazepane?
The IUPAC name of (5R,7S)-7-tert-butyl-2,3-dimethyl-5-propan-2-yl-1,4-thiazepane (CID 59907663) is (5R,7S)-7-tert-butyl-2,3-dimethyl-5-propan-2-yl-1,4-thiazepane.
What is the SMILES notation for (5R,7S)-7-tert-butyl-2,3-dimethyl-5-propan-2-yl-1,4-thiazepane?
The canonical SMILES for (5R,7S)-7-tert-butyl-2,3-dimethyl-5-propan-2-yl-1,4-thiazepane is CC1N[C@@H](C(C)C)C[C@@H](C(C)(C)C)SC1C.
What is the InChIKey of (5R,7S)-7-tert-butyl-2,3-dimethyl-5-propan-2-yl-1,4-thiazepane?
The InChIKey is WFERWHWSPFEBFY-TUUUFIMRSA-N. The full InChI is InChI=1S/C14H29NS/c1-9(2)12-8-13(14(5,6)7)16-11(4)10(3)15-12/h9-13,15H,8H2,1-7H3/t10?,11?,12-,13+/m1/s1.
What are the key properties of (5R,7S)-7-tert-butyl-2,3-dimethyl-5-propan-2-yl-1,4-thiazepane?
(5R,7S)-7-tert-butyl-2,3-dimethyl-5-propan-2-yl-1,4-thiazepane has a molecular weight of 243.46 g/mol, XLogP of 3.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-7-tert-butyl-2,3-dimethyl-5-propan-2-yl-1,4-thiazepane is sourced from PubChem (CID 59907663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).