tert-butyl N-[(3S)-2-sulfanylideneazepan-3-yl]carbamate

C11H20N2O2S — CID 91546648

IUPACtert-butyl N-[(3S)-2-sulfanylideneazepan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCNC1=S
InChIInChI=1S/C11H20N2O2S/c1-11(2,3)15-10(14)13-8-6-4-5-7-12-9(8)16/h8H,4-7H2,1-3H3,(H,12,16)(H,13,14)/t8-/m0/s1
InChIKeyBCMGPGBFUAFKGM-QMMMGPOBSA-N
MW244.36 g/mol
LogP1.98
Rot. Bonds1

About tert-butyl N-[(3S)-2-sulfanylideneazepan-3-yl]carbamate

tert-butyl N-[(3S)-2-sulfanylideneazepan-3-yl]carbamate (PubChem CID 91546648) has the molecular formula C11H20N2O2S and a molecular weight of 244.36 g/mol. Its IUPAC name is tert-butyl N-[(3S)-2-sulfanylideneazepan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-2-sulfanylideneazepan-3-yl]carbamate
PubChem CID91546648
Molecular FormulaC11H20N2O2S
Molecular Weight244.36 g/mol
Exact Mass244.12
IUPAC Nametert-butyl N-[(3S)-2-sulfanylideneazepan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCNC1=S
InChIInChI=1S/C11H20N2O2S/c1-11(2,3)15-10(14)13-8-6-4-5-7-12-9(8)16/h8H,4-7H2,1-3H3,(H,12,16)(H,13,14)/t8-/m0/s1
InChIKeyBCMGPGBFUAFKGM-QMMMGPOBSA-N
XLogP1.98
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N-[(2S,3S)-2-hydroxy-4-methyl-1-oxo-1-[[(3S)-2-oxoazepan-3-yl]amino]pentan-3-yl]carbamate
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tert-butyl N-[(3R,7R)-7-methyl-2-oxoazepan-3-yl]carbamate
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tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]carbamate
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tert-butyl N-[(3S,6R)-6-hydroxy-2-oxoazocan-3-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-2-sulfanylideneazepan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-2-sulfanylideneazepan-3-yl]carbamate (CID 91546648) is tert-butyl N-[(3S)-2-sulfanylideneazepan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-2-sulfanylideneazepan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-2-sulfanylideneazepan-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCCNC1=S.
What is the InChIKey of tert-butyl N-[(3S)-2-sulfanylideneazepan-3-yl]carbamate?
The InChIKey is BCMGPGBFUAFKGM-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H20N2O2S/c1-11(2,3)15-10(14)13-8-6-4-5-7-12-9(8)16/h8H,4-7H2,1-3H3,(H,12,16)(H,13,14)/t8-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-2-sulfanylideneazepan-3-yl]carbamate?
tert-butyl N-[(3S)-2-sulfanylideneazepan-3-yl]carbamate has a molecular weight of 244.36 g/mol, XLogP of 1.98, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-2-sulfanylideneazepan-3-yl]carbamate is sourced from PubChem (CID 91546648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).