benzenethiol;phenyl prop-2-enyl carbonate;prop-2-enyl carbonochloridate

C20H21ClO5S — CID 158100831

IUPACbenzenethiol;phenyl prop-2-enyl carbonate;prop-2-enyl carbonochloridate
SMILESC=CCOC(=O)Cl.C=CCOC(=O)Oc1ccccc1.Sc1ccccc1
InChIInChI=1S/C10H10O3.C6H6S.C4H5ClO2/c1-2-8-12-10(11)13-9-6-4-3-5-7-9;7-6-4-2-1-3-5-6;1-2-3-7-4(5)6/h2-7H,1,8H2;1-5,7H;2H,1,3H2
InChIKeyFPFRUYIQUGPZNH-UHFFFAOYSA-N
MW408.90 g/mol
LogP5.91
Rot. Bonds5

About benzenethiol;phenyl prop-2-enyl carbonate;prop-2-enyl carbonochloridate

benzenethiol;phenyl prop-2-enyl carbonate;prop-2-enyl carbonochloridate (PubChem CID 158100831) has the molecular formula C20H21ClO5S and a molecular weight of 408.90 g/mol. Its IUPAC name is benzenethiol;phenyl prop-2-enyl carbonate;prop-2-enyl carbonochloridate.

Molecular Properties

Compound Namebenzenethiol;phenyl prop-2-enyl carbonate;prop-2-enyl carbonochloridate
PubChem CID158100831
Molecular FormulaC20H21ClO5S
Molecular Weight408.90 g/mol
Exact Mass408.08
IUPAC Namebenzenethiol;phenyl prop-2-enyl carbonate;prop-2-enyl carbonochloridate
SMILESC=CCOC(=O)Cl.C=CCOC(=O)Oc1ccccc1.Sc1ccccc1
InChIInChI=1S/C10H10O3.C6H6S.C4H5ClO2/c1-2-8-12-10(11)13-9-6-4-3-5-7-9;7-6-4-2-1-3-5-6;1-2-3-7-4(5)6/h2-7H,1,8H2;1-5,7H;2H,1,3H2
InChIKeyFPFRUYIQUGPZNH-UHFFFAOYSA-N
XLogP5.91
TPSA61.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.90
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

buta-1,3-diene;diphenyl carbonate
CID 87173366
[4-(prop-2-enoxycarbonyloxymethyl)phenyl] prop-2-enyl carbonate
CID 66614557
dec-9-enyl phenyl carbonate
CID 90888843
benzene-1,2-diol;bis(prop-2-enyl) carbonate
CID 23056283
methanamine;phenyl carbonochloridate
CID 91260916
iron;phenyl carbonochloridate
CID 159914445
(3,5-difluorophenyl) prop-2-enyl carbonate
CID 91691289
2-(prop-2-enoxycarbonylamino)-2-(4-prop-2-enoxycarbonyloxyphenyl)acetic acid
CID 15505909
[(E)-3-phenylprop-2-enyl] prop-2-enyl carbonate
CID 13272699
[4-(4-phenoxycarbonyloxyphenyl)phenyl] phenyl carbonate
CID 143295310
(dimethylamino)methyl phenyl carbonate
CID 59882405
phenyl 2-oxopent-4-enoate
CID 68552503

Frequently Asked Questions

What is the IUPAC name of benzenethiol;phenyl prop-2-enyl carbonate;prop-2-enyl carbonochloridate?
The IUPAC name of benzenethiol;phenyl prop-2-enyl carbonate;prop-2-enyl carbonochloridate (CID 158100831) is benzenethiol;phenyl prop-2-enyl carbonate;prop-2-enyl carbonochloridate.
What is the SMILES notation for benzenethiol;phenyl prop-2-enyl carbonate;prop-2-enyl carbonochloridate?
The canonical SMILES for benzenethiol;phenyl prop-2-enyl carbonate;prop-2-enyl carbonochloridate is C=CCOC(=O)Cl.C=CCOC(=O)Oc1ccccc1.Sc1ccccc1.
What is the InChIKey of benzenethiol;phenyl prop-2-enyl carbonate;prop-2-enyl carbonochloridate?
The InChIKey is FPFRUYIQUGPZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3.C6H6S.C4H5ClO2/c1-2-8-12-10(11)13-9-6-4-3-5-7-9;7-6-4-2-1-3-5-6;1-2-3-7-4(5)6/h2-7H,1,8H2;1-5,7H;2H,1,3H2.
What are the key properties of benzenethiol;phenyl prop-2-enyl carbonate;prop-2-enyl carbonochloridate?
benzenethiol;phenyl prop-2-enyl carbonate;prop-2-enyl carbonochloridate has a molecular weight of 408.90 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzenethiol;phenyl prop-2-enyl carbonate;prop-2-enyl carbonochloridate is sourced from PubChem (CID 158100831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).