1-(3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl)-3-prop-2-enylurea

C16H20N2O4S — CID 74419445

IUPAC1-(3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl)-3-prop-2-enylurea
SMILESC=CCNC(=O)NC1C2COC(O2)C(Sc2ccccc2)C1O
InChIInChI=1S/C16H20N2O4S/c1-2-8-17-16(20)18-12-11-9-21-15(22-11)14(13(12)19)23-10-6-4-3-5-7-10/h2-7,11-15,19H,1,8-9H2,(H2,17,18,20)
InChIKeyCWGWHSXCPHZSAP-UHFFFAOYSA-N
MW336.41 g/mol
LogP1.12
Rot. Bonds5

About 1-(3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl)-3-prop-2-enylurea

1-(3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl)-3-prop-2-enylurea (PubChem CID 74419445) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is 1-(3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl)-3-prop-2-enylurea.

Molecular Properties

Compound Name1-(3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl)-3-prop-2-enylurea
PubChem CID74419445
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name1-(3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl)-3-prop-2-enylurea
SMILESC=CCNC(=O)NC1C2COC(O2)C(Sc2ccccc2)C1O
InChIInChI=1S/C16H20N2O4S/c1-2-8-17-16(20)18-12-11-9-21-15(22-11)14(13(12)19)23-10-6-4-3-5-7-10/h2-7,11-15,19H,1,8-9H2,(H2,17,18,20)
InChIKeyCWGWHSXCPHZSAP-UHFFFAOYSA-N
XLogP1.12
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl)-3-prop-2-enylurea?
The IUPAC name of 1-(3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl)-3-prop-2-enylurea (CID 74419445) is 1-(3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl)-3-prop-2-enylurea.
What is the SMILES notation for 1-(3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl)-3-prop-2-enylurea?
The canonical SMILES for 1-(3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl)-3-prop-2-enylurea is C=CCNC(=O)NC1C2COC(O2)C(Sc2ccccc2)C1O.
What is the InChIKey of 1-(3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl)-3-prop-2-enylurea?
The InChIKey is CWGWHSXCPHZSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-2-8-17-16(20)18-12-11-9-21-15(22-11)14(13(12)19)23-10-6-4-3-5-7-10/h2-7,11-15,19H,1,8-9H2,(H2,17,18,20).
What are the key properties of 1-(3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl)-3-prop-2-enylurea?
1-(3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl)-3-prop-2-enylurea has a molecular weight of 336.41 g/mol, XLogP of 1.12, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl)-3-prop-2-enylurea is sourced from PubChem (CID 74419445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).