tert-butyl N-[(E,2R)-6-methoxy-1-phenylsulfanylhex-5-en-2-yl]carbamate

C18H27NO3S — CID 166937887

IUPACtert-butyl N-[(E,2R)-6-methoxy-1-phenylsulfanylhex-5-en-2-yl]carbamate
SMILESCO/C=C/CC[C@H](CSc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO3S/c1-18(2,3)22-17(20)19-15(10-8-9-13-21-4)14-23-16-11-6-5-7-12-16/h5-7,9,11-13,15H,8,10,14H2,1-4H3,(H,19,20)/b13-9+/t15-/m1/s1
InChIKeyDVTHODPOSPXFCV-BMQCOBNYSA-N
MW337.49 g/mol
LogP4.61
Rot. Bonds8

About tert-butyl N-[(E,2R)-6-methoxy-1-phenylsulfanylhex-5-en-2-yl]carbamate

tert-butyl N-[(E,2R)-6-methoxy-1-phenylsulfanylhex-5-en-2-yl]carbamate (PubChem CID 166937887) has the molecular formula C18H27NO3S and a molecular weight of 337.49 g/mol. Its IUPAC name is tert-butyl N-[(E,2R)-6-methoxy-1-phenylsulfanylhex-5-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,2R)-6-methoxy-1-phenylsulfanylhex-5-en-2-yl]carbamate
PubChem CID166937887
Molecular FormulaC18H27NO3S
Molecular Weight337.49 g/mol
Exact Mass337.17
IUPAC Nametert-butyl N-[(E,2R)-6-methoxy-1-phenylsulfanylhex-5-en-2-yl]carbamate
SMILESCO/C=C/CC[C@H](CSc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO3S/c1-18(2,3)22-17(20)19-15(10-8-9-13-21-4)14-23-16-11-6-5-7-12-16/h5-7,9,11-13,15H,8,10,14H2,1-4H3,(H,19,20)/b13-9+/t15-/m1/s1
InChIKeyDVTHODPOSPXFCV-BMQCOBNYSA-N
XLogP4.61
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

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2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylsulfanylbutanoic acid
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(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylsulfanylpropanoic acid
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tert-butyl N-[phenyl(phenylsulfanyl)methyl]carbamate
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methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoyl]amino]-3-phenylpropanoate
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tert-butyl N-[(4E)-1-phenylhepta-4,6-dienyl]carbamate
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S-phenyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate
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tert-butyl N-[(2S,3R)-3-phenylmethoxy-1-phenylsulfanylhex-5-en-2-yl]carbamate
CID 71527412
S-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] ethanethioate
CID 11077758
tert-butyl N-[(2S)-1-benzylsulfanyl-3-hydroxypropan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,2R)-6-methoxy-1-phenylsulfanylhex-5-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,2R)-6-methoxy-1-phenylsulfanylhex-5-en-2-yl]carbamate (CID 166937887) is tert-butyl N-[(E,2R)-6-methoxy-1-phenylsulfanylhex-5-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,2R)-6-methoxy-1-phenylsulfanylhex-5-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,2R)-6-methoxy-1-phenylsulfanylhex-5-en-2-yl]carbamate is CO/C=C/CC[C@H](CSc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E,2R)-6-methoxy-1-phenylsulfanylhex-5-en-2-yl]carbamate?
The InChIKey is DVTHODPOSPXFCV-BMQCOBNYSA-N. The full InChI is InChI=1S/C18H27NO3S/c1-18(2,3)22-17(20)19-15(10-8-9-13-21-4)14-23-16-11-6-5-7-12-16/h5-7,9,11-13,15H,8,10,14H2,1-4H3,(H,19,20)/b13-9+/t15-/m1/s1.
What are the key properties of tert-butyl N-[(E,2R)-6-methoxy-1-phenylsulfanylhex-5-en-2-yl]carbamate?
tert-butyl N-[(E,2R)-6-methoxy-1-phenylsulfanylhex-5-en-2-yl]carbamate has a molecular weight of 337.49 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,2R)-6-methoxy-1-phenylsulfanylhex-5-en-2-yl]carbamate is sourced from PubChem (CID 166937887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).