tert-butyl N-(1-phenylmethoxybut-3-en-2-yl)-N-phenylsulfanylcarbamate

C22H27NO3S — CID 134935451

IUPACtert-butyl N-(1-phenylmethoxybut-3-en-2-yl)-N-phenylsulfanylcarbamate
SMILESC=CC(COCc1ccccc1)N(Sc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H27NO3S/c1-5-19(17-25-16-18-12-8-6-9-13-18)23(21(24)26-22(2,3)4)27-20-14-10-7-11-15-20/h5-15,19H,1,16-17H2,2-4H3
InChIKeyXPWKRTNCBAARQH-UHFFFAOYSA-N
MW385.53 g/mol
LogP5.70
Rot. Bonds8

About tert-butyl N-(1-phenylmethoxybut-3-en-2-yl)-N-phenylsulfanylcarbamate

tert-butyl N-(1-phenylmethoxybut-3-en-2-yl)-N-phenylsulfanylcarbamate (PubChem CID 134935451) has the molecular formula C22H27NO3S and a molecular weight of 385.53 g/mol. Its IUPAC name is tert-butyl N-(1-phenylmethoxybut-3-en-2-yl)-N-phenylsulfanylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(1-phenylmethoxybut-3-en-2-yl)-N-phenylsulfanylcarbamate
PubChem CID134935451
Molecular FormulaC22H27NO3S
Molecular Weight385.53 g/mol
Exact Mass385.17
IUPAC Nametert-butyl N-(1-phenylmethoxybut-3-en-2-yl)-N-phenylsulfanylcarbamate
SMILESC=CC(COCc1ccccc1)N(Sc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H27NO3S/c1-5-19(17-25-16-18-12-8-6-9-13-18)23(21(24)26-22(2,3)4)27-20-14-10-7-11-15-20/h5-15,19H,1,16-17H2,2-4H3
InChIKeyXPWKRTNCBAARQH-UHFFFAOYSA-N
XLogP5.70
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.53
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 16746525
CID 16746525
CID 16060281
CID 16060281
CID 101799929
CID 101799929
CID 24868155
CID 24868155
CID 10597078
CID 10597078
CID 10982500
CID 10982500
CID 13517900
CID 13517900
CID 44244534
CID 44244534
CID 44244535
CID 44244535
CID 56958281
CID 56958281
CID 101004709
CID 101004709
CID 101152050
CID 101152050

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-phenylmethoxybut-3-en-2-yl)-N-phenylsulfanylcarbamate?
The IUPAC name of tert-butyl N-(1-phenylmethoxybut-3-en-2-yl)-N-phenylsulfanylcarbamate (CID 134935451) is tert-butyl N-(1-phenylmethoxybut-3-en-2-yl)-N-phenylsulfanylcarbamate.
What is the SMILES notation for tert-butyl N-(1-phenylmethoxybut-3-en-2-yl)-N-phenylsulfanylcarbamate?
The canonical SMILES for tert-butyl N-(1-phenylmethoxybut-3-en-2-yl)-N-phenylsulfanylcarbamate is C=CC(COCc1ccccc1)N(Sc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(1-phenylmethoxybut-3-en-2-yl)-N-phenylsulfanylcarbamate?
The InChIKey is XPWKRTNCBAARQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3S/c1-5-19(17-25-16-18-12-8-6-9-13-18)23(21(24)26-22(2,3)4)27-20-14-10-7-11-15-20/h5-15,19H,1,16-17H2,2-4H3.
What are the key properties of tert-butyl N-(1-phenylmethoxybut-3-en-2-yl)-N-phenylsulfanylcarbamate?
tert-butyl N-(1-phenylmethoxybut-3-en-2-yl)-N-phenylsulfanylcarbamate has a molecular weight of 385.53 g/mol, XLogP of 5.70, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-phenylmethoxybut-3-en-2-yl)-N-phenylsulfanylcarbamate is sourced from PubChem (CID 134935451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).