[4-(4-fluorophenoxy)phenyl]methyl N,N-bis(1-sulfanylethyl)carbamate

C18H20FNO3S2 — CID 88744731

IUPAC[4-(4-fluorophenoxy)phenyl]methyl N,N-bis(1-sulfanylethyl)carbamate
SMILESCC(S)N(C(=O)OCc1ccc(Oc2ccc(F)cc2)cc1)C(C)S
InChIInChI=1S/C18H20FNO3S2/c1-12(24)20(13(2)25)18(21)22-11-14-3-7-16(8-4-14)23-17-9-5-15(19)6-10-17/h3-10,12-13,24-25H,11H2,1-2H3
InChIKeyYDEVBSLKBQCBCB-UHFFFAOYSA-N
MW381.49 g/mol
LogP5.11
Rot. Bonds6

About [4-(4-fluorophenoxy)phenyl]methyl N,N-bis(1-sulfanylethyl)carbamate

[4-(4-fluorophenoxy)phenyl]methyl N,N-bis(1-sulfanylethyl)carbamate (PubChem CID 88744731) has the molecular formula C18H20FNO3S2 and a molecular weight of 381.49 g/mol. Its IUPAC name is [4-(4-fluorophenoxy)phenyl]methyl N,N-bis(1-sulfanylethyl)carbamate.

Molecular Properties

Compound Name[4-(4-fluorophenoxy)phenyl]methyl N,N-bis(1-sulfanylethyl)carbamate
PubChem CID88744731
Molecular FormulaC18H20FNO3S2
Molecular Weight381.49 g/mol
Exact Mass381.09
IUPAC Name[4-(4-fluorophenoxy)phenyl]methyl N,N-bis(1-sulfanylethyl)carbamate
SMILESCC(S)N(C(=O)OCc1ccc(Oc2ccc(F)cc2)cc1)C(C)S
InChIInChI=1S/C18H20FNO3S2/c1-12(24)20(13(2)25)18(21)22-11-14-3-7-16(8-4-14)23-17-9-5-15(19)6-10-17/h3-10,12-13,24-25H,11H2,1-2H3
InChIKeyYDEVBSLKBQCBCB-UHFFFAOYSA-N
XLogP5.11
TPSA38.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.49
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenoxy)phenyl]methyl N,N-bis(1-sulfanylethyl)carbamate?
The IUPAC name of [4-(4-fluorophenoxy)phenyl]methyl N,N-bis(1-sulfanylethyl)carbamate (CID 88744731) is [4-(4-fluorophenoxy)phenyl]methyl N,N-bis(1-sulfanylethyl)carbamate.
What is the SMILES notation for [4-(4-fluorophenoxy)phenyl]methyl N,N-bis(1-sulfanylethyl)carbamate?
The canonical SMILES for [4-(4-fluorophenoxy)phenyl]methyl N,N-bis(1-sulfanylethyl)carbamate is CC(S)N(C(=O)OCc1ccc(Oc2ccc(F)cc2)cc1)C(C)S.
What is the InChIKey of [4-(4-fluorophenoxy)phenyl]methyl N,N-bis(1-sulfanylethyl)carbamate?
The InChIKey is YDEVBSLKBQCBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO3S2/c1-12(24)20(13(2)25)18(21)22-11-14-3-7-16(8-4-14)23-17-9-5-15(19)6-10-17/h3-10,12-13,24-25H,11H2,1-2H3.
What are the key properties of [4-(4-fluorophenoxy)phenyl]methyl N,N-bis(1-sulfanylethyl)carbamate?
[4-(4-fluorophenoxy)phenyl]methyl N,N-bis(1-sulfanylethyl)carbamate has a molecular weight of 381.49 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenoxy)phenyl]methyl N,N-bis(1-sulfanylethyl)carbamate is sourced from PubChem (CID 88744731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).