1,1-dimethyl-4-[[1-[(2-methylpropan-2-yl)oxymethyl]cyclopropyl]methyl]-1,4-thiazepane

C16H33NOS — CID 170368810

IUPAC1,1-dimethyl-4-[[1-[(2-methylpropan-2-yl)oxymethyl]cyclopropyl]methyl]-1,4-thiazepane
SMILESCC(C)(C)OCC1(CN2CCCS(C)(C)CC2)CC1
InChIInChI=1S/C16H33NOS/c1-15(2,3)18-14-16(7-8-16)13-17-9-6-11-19(4,5)12-10-17/h6-14H2,1-5H3
InChIKeyHBOPNUINCFFCQR-UHFFFAOYSA-N
MW287.51 g/mol
LogP3.35
Rot. Bonds4

About 1,1-dimethyl-4-[[1-[(2-methylpropan-2-yl)oxymethyl]cyclopropyl]methyl]-1,4-thiazepane

1,1-dimethyl-4-[[1-[(2-methylpropan-2-yl)oxymethyl]cyclopropyl]methyl]-1,4-thiazepane (PubChem CID 170368810) has the molecular formula C16H33NOS and a molecular weight of 287.51 g/mol. Its IUPAC name is 1,1-dimethyl-4-[[1-[(2-methylpropan-2-yl)oxymethyl]cyclopropyl]methyl]-1,4-thiazepane.

Molecular Properties

Compound Name1,1-dimethyl-4-[[1-[(2-methylpropan-2-yl)oxymethyl]cyclopropyl]methyl]-1,4-thiazepane
PubChem CID170368810
Molecular FormulaC16H33NOS
Molecular Weight287.51 g/mol
Exact Mass287.23
IUPAC Name1,1-dimethyl-4-[[1-[(2-methylpropan-2-yl)oxymethyl]cyclopropyl]methyl]-1,4-thiazepane
SMILESCC(C)(C)OCC1(CN2CCCS(C)(C)CC2)CC1
InChIInChI=1S/C16H33NOS/c1-15(2,3)18-14-16(7-8-16)13-17-9-6-11-19(4,5)12-10-17/h6-14H2,1-5H3
InChIKeyHBOPNUINCFFCQR-UHFFFAOYSA-N
XLogP3.35
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.51
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-4-[[1-[(2-methylpropan-2-yl)oxymethyl]cyclopropyl]methyl]-1,4-thiazepane?
The IUPAC name of 1,1-dimethyl-4-[[1-[(2-methylpropan-2-yl)oxymethyl]cyclopropyl]methyl]-1,4-thiazepane (CID 170368810) is 1,1-dimethyl-4-[[1-[(2-methylpropan-2-yl)oxymethyl]cyclopropyl]methyl]-1,4-thiazepane.
What is the SMILES notation for 1,1-dimethyl-4-[[1-[(2-methylpropan-2-yl)oxymethyl]cyclopropyl]methyl]-1,4-thiazepane?
The canonical SMILES for 1,1-dimethyl-4-[[1-[(2-methylpropan-2-yl)oxymethyl]cyclopropyl]methyl]-1,4-thiazepane is CC(C)(C)OCC1(CN2CCCS(C)(C)CC2)CC1.
What is the InChIKey of 1,1-dimethyl-4-[[1-[(2-methylpropan-2-yl)oxymethyl]cyclopropyl]methyl]-1,4-thiazepane?
The InChIKey is HBOPNUINCFFCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33NOS/c1-15(2,3)18-14-16(7-8-16)13-17-9-6-11-19(4,5)12-10-17/h6-14H2,1-5H3.
What are the key properties of 1,1-dimethyl-4-[[1-[(2-methylpropan-2-yl)oxymethyl]cyclopropyl]methyl]-1,4-thiazepane?
1,1-dimethyl-4-[[1-[(2-methylpropan-2-yl)oxymethyl]cyclopropyl]methyl]-1,4-thiazepane has a molecular weight of 287.51 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-4-[[1-[(2-methylpropan-2-yl)oxymethyl]cyclopropyl]methyl]-1,4-thiazepane is sourced from PubChem (CID 170368810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).