2-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]guanidine

C16H17N3O3S2 — CID 118335766

IUPAC2-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]guanidine
SMILESNC(N)=Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIInChI=1S/C16H17N3O3S2/c17-16(18)19-11-1-3-12(4-2-11)22-13-5-7-15(8-6-13)24(20,21)10-14-9-23-14/h1-8,14H,9-10H2,(H4,17,18,19)
InChIKeyBZKOBLHHRSTMHO-UHFFFAOYSA-N
MW363.46 g/mol
LogP2.27
Rot. Bonds6

About 2-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]guanidine

2-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]guanidine (PubChem CID 118335766) has the molecular formula C16H17N3O3S2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]guanidine.

Molecular Properties

Compound Name2-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]guanidine
PubChem CID118335766
Molecular FormulaC16H17N3O3S2
Molecular Weight363.46 g/mol
Exact Mass363.07
IUPAC Name2-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]guanidine
SMILESNC(N)=Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIInChI=1S/C16H17N3O3S2/c17-16(18)19-11-1-3-12(4-2-11)22-13-5-7-15(8-6-13)24(20,21)10-14-9-23-14/h1-8,14H,9-10H2,(H4,17,18,19)
InChIKeyBZKOBLHHRSTMHO-UHFFFAOYSA-N
XLogP2.27
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]guanidine?
The IUPAC name of 2-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]guanidine (CID 118335766) is 2-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]guanidine.
What is the SMILES notation for 2-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]guanidine?
The canonical SMILES for 2-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]guanidine is NC(N)=Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1.
What is the InChIKey of 2-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]guanidine?
The InChIKey is BZKOBLHHRSTMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S2/c17-16(18)19-11-1-3-12(4-2-11)22-13-5-7-15(8-6-13)24(20,21)10-14-9-23-14/h1-8,14H,9-10H2,(H4,17,18,19).
What are the key properties of 2-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]guanidine?
2-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]guanidine has a molecular weight of 363.46 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]guanidine is sourced from PubChem (CID 118335766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).