tert-butyl N-[2,2,5-trimethyl-4-oxo-1,5-bis(sulfanyl)azepan-3-yl]carbamate

C14H26N2O3S2 — CID 87955796

IUPACtert-butyl N-[2,2,5-trimethyl-4-oxo-1,5-bis(sulfanyl)azepan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1C(=O)C(C)(S)CCN(S)C1(C)C
InChIInChI=1S/C14H26N2O3S2/c1-12(2,3)19-11(18)15-9-10(17)14(6,20)7-8-16(21)13(9,4)5/h9,20-21H,7-8H2,1-6H3,(H,15,18)
InChIKeyFZCNXGOYWQKMIS-UHFFFAOYSA-N
MW334.51 g/mol
LogP2.47
Rot. Bonds1

About tert-butyl N-[2,2,5-trimethyl-4-oxo-1,5-bis(sulfanyl)azepan-3-yl]carbamate

tert-butyl N-[2,2,5-trimethyl-4-oxo-1,5-bis(sulfanyl)azepan-3-yl]carbamate (PubChem CID 87955796) has the molecular formula C14H26N2O3S2 and a molecular weight of 334.51 g/mol. Its IUPAC name is tert-butyl N-[2,2,5-trimethyl-4-oxo-1,5-bis(sulfanyl)azepan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2,2,5-trimethyl-4-oxo-1,5-bis(sulfanyl)azepan-3-yl]carbamate
PubChem CID87955796
Molecular FormulaC14H26N2O3S2
Molecular Weight334.51 g/mol
Exact Mass334.14
IUPAC Nametert-butyl N-[2,2,5-trimethyl-4-oxo-1,5-bis(sulfanyl)azepan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1C(=O)C(C)(S)CCN(S)C1(C)C
InChIInChI=1S/C14H26N2O3S2/c1-12(2,3)19-11(18)15-9-10(17)14(6,20)7-8-16(21)13(9,4)5/h9,20-21H,7-8H2,1-6H3,(H,15,18)
InChIKeyFZCNXGOYWQKMIS-UHFFFAOYSA-N
XLogP2.47
TPSA58.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.51
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2,2,5-trimethyl-4-oxo-1,5-bis(sulfanyl)azepan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[2,2,5-trimethyl-4-oxo-1,5-bis(sulfanyl)azepan-3-yl]carbamate (CID 87955796) is tert-butyl N-[2,2,5-trimethyl-4-oxo-1,5-bis(sulfanyl)azepan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2,2,5-trimethyl-4-oxo-1,5-bis(sulfanyl)azepan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[2,2,5-trimethyl-4-oxo-1,5-bis(sulfanyl)azepan-3-yl]carbamate is CC(C)(C)OC(=O)NC1C(=O)C(C)(S)CCN(S)C1(C)C.
What is the InChIKey of tert-butyl N-[2,2,5-trimethyl-4-oxo-1,5-bis(sulfanyl)azepan-3-yl]carbamate?
The InChIKey is FZCNXGOYWQKMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3S2/c1-12(2,3)19-11(18)15-9-10(17)14(6,20)7-8-16(21)13(9,4)5/h9,20-21H,7-8H2,1-6H3,(H,15,18).
What are the key properties of tert-butyl N-[2,2,5-trimethyl-4-oxo-1,5-bis(sulfanyl)azepan-3-yl]carbamate?
tert-butyl N-[2,2,5-trimethyl-4-oxo-1,5-bis(sulfanyl)azepan-3-yl]carbamate has a molecular weight of 334.51 g/mol, XLogP of 2.47, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2,2,5-trimethyl-4-oxo-1,5-bis(sulfanyl)azepan-3-yl]carbamate is sourced from PubChem (CID 87955796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).