S-[4-ethylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate

C13H25NO3S2 — CID 123663296

IUPACS-[4-ethylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate
SMILESCCSCCC(CSC(C)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO3S2/c1-6-18-8-7-11(9-19-10(2)15)14-12(16)17-13(3,4)5/h11H,6-9H2,1-5H3,(H,14,16)
InChIKeyRZTPUISLWZDPRI-UHFFFAOYSA-N
MW307.48 g/mol
LogP3.30
Rot. Bonds7

About S-[4-ethylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate

S-[4-ethylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate (PubChem CID 123663296) has the molecular formula C13H25NO3S2 and a molecular weight of 307.48 g/mol. Its IUPAC name is S-[4-ethylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate.

Molecular Properties

Compound NameS-[4-ethylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate
PubChem CID123663296
Molecular FormulaC13H25NO3S2
Molecular Weight307.48 g/mol
Exact Mass307.13
IUPAC NameS-[4-ethylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate
SMILESCCSCCC(CSC(C)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO3S2/c1-6-18-8-7-11(9-19-10(2)15)14-12(16)17-13(3,4)5/h11H,6-9H2,1-5H3,(H,14,16)
InChIKeyRZTPUISLWZDPRI-UHFFFAOYSA-N
XLogP3.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.48
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate
CID 142747746
ditert-butyl 2-[4-acetylsulfanyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]propanedioate
CID 10322075
4-acetylsulfanyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid
CID 23615133
S-[2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate
CID 140880775
methyl 4-ethylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 144836207
tert-butyl N-[(2S)-1-ethylsulfanyl-3-hydroxypropan-2-yl]carbamate
CID 23650782
S-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] ethanethioate
CID 11077758
S-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate
CID 85393804
3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutyl]disulfanyl]propanoic acid
CID 129048053
(3R)-4-ethylsulfanyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 126762335
S-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] ethanethioate
CID 59924169
tert-butyl N-(1-iodopentan-2-yl)carbamate
CID 130004386

Frequently Asked Questions

What is the IUPAC name of S-[4-ethylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate?
The IUPAC name of S-[4-ethylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate (CID 123663296) is S-[4-ethylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate.
What is the SMILES notation for S-[4-ethylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate?
The canonical SMILES for S-[4-ethylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate is CCSCCC(CSC(C)=O)NC(=O)OC(C)(C)C.
What is the InChIKey of S-[4-ethylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate?
The InChIKey is RZTPUISLWZDPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3S2/c1-6-18-8-7-11(9-19-10(2)15)14-12(16)17-13(3,4)5/h11H,6-9H2,1-5H3,(H,14,16).
What are the key properties of S-[4-ethylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate?
S-[4-ethylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate has a molecular weight of 307.48 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-ethylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate is sourced from PubChem (CID 123663296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).