tert-butyl N-[5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxypentyl]carbamate

C16H35NO3S — CID 155738436

IUPACtert-butyl N-[5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxypentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCOS(C)(C)C(C)(C)C
InChIInChI=1S/C16H35NO3S/c1-15(2,3)20-14(18)17-12-10-9-11-13-19-21(7,8)16(4,5)6/h9-13H2,1-8H3,(H,17,18)
InChIKeyMHUKIKGNBBPWHV-UHFFFAOYSA-N
MW321.53 g/mol
LogP4.48
Rot. Bonds7

About tert-butyl N-[5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxypentyl]carbamate

tert-butyl N-[5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxypentyl]carbamate (PubChem CID 155738436) has the molecular formula C16H35NO3S and a molecular weight of 321.53 g/mol. Its IUPAC name is tert-butyl N-[5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxypentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxypentyl]carbamate
PubChem CID155738436
Molecular FormulaC16H35NO3S
Molecular Weight321.53 g/mol
Exact Mass321.23
IUPAC Nametert-butyl N-[5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxypentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCOS(C)(C)C(C)(C)C
InChIInChI=1S/C16H35NO3S/c1-15(2,3)20-14(18)17-12-10-9-11-13-19-21(7,8)16(4,5)6/h9-13H2,1-8H3,(H,17,18)
InChIKeyMHUKIKGNBBPWHV-UHFFFAOYSA-N
XLogP4.48
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.53
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxypentyl]carbamate?
The IUPAC name of tert-butyl N-[5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxypentyl]carbamate (CID 155738436) is tert-butyl N-[5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxypentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxypentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxypentyl]carbamate is CC(C)(C)OC(=O)NCCCCCOS(C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl N-[5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxypentyl]carbamate?
The InChIKey is MHUKIKGNBBPWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35NO3S/c1-15(2,3)20-14(18)17-12-10-9-11-13-19-21(7,8)16(4,5)6/h9-13H2,1-8H3,(H,17,18).
What are the key properties of tert-butyl N-[5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxypentyl]carbamate?
tert-butyl N-[5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxypentyl]carbamate has a molecular weight of 321.53 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxypentyl]carbamate is sourced from PubChem (CID 155738436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).