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

C23H29NO3S — CID 10597078

IUPACtert-butyl N-(2-methyl-1-phenylmethoxybut-3-en-2-yl)-N-phenylsulfanylcarbamate
SMILESC=CC(C)(COCc1ccccc1)N(Sc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H29NO3S/c1-6-23(5,18-26-17-19-13-9-7-10-14-19)24(21(25)27-22(2,3)4)28-20-15-11-8-12-16-20/h6-16H,1,17-18H2,2-5H3
InChIKeyKYSQLQCVRXAQAK-UHFFFAOYSA-N
MW399.56 g/mol
LogP6.09
Rot. Bonds8

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

tert-butyl N-(2-methyl-1-phenylmethoxybut-3-en-2-yl)-N-phenylsulfanylcarbamate (PubChem CID 10597078) has the molecular formula C23H29NO3S and a molecular weight of 399.56 g/mol. Its IUPAC name is tert-butyl N-(2-methyl-1-phenylmethoxybut-3-en-2-yl)-N-phenylsulfanylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(2-methyl-1-phenylmethoxybut-3-en-2-yl)-N-phenylsulfanylcarbamate
PubChem CID10597078
Molecular FormulaC23H29NO3S
Molecular Weight399.56 g/mol
Exact Mass399.19
IUPAC Nametert-butyl N-(2-methyl-1-phenylmethoxybut-3-en-2-yl)-N-phenylsulfanylcarbamate
SMILESC=CC(C)(COCc1ccccc1)N(Sc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H29NO3S/c1-6-23(5,18-26-17-19-13-9-7-10-14-19)24(21(25)27-22(2,3)4)28-20-15-11-8-12-16-20/h6-16H,1,17-18H2,2-5H3
InChIKeyKYSQLQCVRXAQAK-UHFFFAOYSA-N
XLogP6.09
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.56
LogP ≤ 56.09
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 10982500
CID 10982500
CID 134935059
CID 134935059
CID 134935451
CID 134935451
CID 162411922
CID 162411922
CID 10741698
CID 10741698
CID 11015084
CID 11015084
CID 53873577
CID 53873577
CID 70969643
CID 70969643
CID 87332404
CID 87332404
CID 175489677
CID 175489677
CID 10493803
CID 10493803
CID 11826121
CID 11826121

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-methyl-1-phenylmethoxybut-3-en-2-yl)-N-phenylsulfanylcarbamate?
The IUPAC name of tert-butyl N-(2-methyl-1-phenylmethoxybut-3-en-2-yl)-N-phenylsulfanylcarbamate (CID 10597078) is tert-butyl N-(2-methyl-1-phenylmethoxybut-3-en-2-yl)-N-phenylsulfanylcarbamate.
What is the SMILES notation for tert-butyl N-(2-methyl-1-phenylmethoxybut-3-en-2-yl)-N-phenylsulfanylcarbamate?
The canonical SMILES for tert-butyl N-(2-methyl-1-phenylmethoxybut-3-en-2-yl)-N-phenylsulfanylcarbamate is C=CC(C)(COCc1ccccc1)N(Sc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2-methyl-1-phenylmethoxybut-3-en-2-yl)-N-phenylsulfanylcarbamate?
The InChIKey is KYSQLQCVRXAQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3S/c1-6-23(5,18-26-17-19-13-9-7-10-14-19)24(21(25)27-22(2,3)4)28-20-15-11-8-12-16-20/h6-16H,1,17-18H2,2-5H3.
What are the key properties of tert-butyl N-(2-methyl-1-phenylmethoxybut-3-en-2-yl)-N-phenylsulfanylcarbamate?
tert-butyl N-(2-methyl-1-phenylmethoxybut-3-en-2-yl)-N-phenylsulfanylcarbamate has a molecular weight of 399.56 g/mol, XLogP of 6.09, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-methyl-1-phenylmethoxybut-3-en-2-yl)-N-phenylsulfanylcarbamate is sourced from PubChem (CID 10597078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).