calcium bis(2-prop-2-enylbenzenethiolate)

C18H18CaS2 — CID 175031842

IUPACcalcium bis(2-prop-2-enylbenzenethiolate)
SMILESC=CCc1ccccc1[S-].C=CCc1ccccc1[S-].[Ca+2]
InChIInChI=1S/2C9H10S.Ca/c2*1-2-5-8-6-3-4-7-9(8)10;/h2*2-4,6-7,10H,1,5H2;/q;;+2/p-2
InChIKeyHDRGVBQQHVFTOG-UHFFFAOYSA-L
MW338.55 g/mol
LogP4.26
Rot. Bonds4

About calcium bis(2-prop-2-enylbenzenethiolate)

calcium bis(2-prop-2-enylbenzenethiolate) (PubChem CID 175031842) has the molecular formula C18H18CaS2 and a molecular weight of 338.55 g/mol. Its IUPAC name is calcium bis(2-prop-2-enylbenzenethiolate).

Molecular Properties

Compound Namecalcium bis(2-prop-2-enylbenzenethiolate)
PubChem CID175031842
Molecular FormulaC18H18CaS2
Molecular Weight338.55 g/mol
Exact Mass338.05
IUPAC Namecalcium bis(2-prop-2-enylbenzenethiolate)
SMILESC=CCc1ccccc1[S-].C=CCc1ccccc1[S-].[Ca+2]
InChIInChI=1S/2C9H10S.Ca/c2*1-2-5-8-6-3-4-7-9(8)10;/h2*2-4,6-7,10H,1,5H2;/q;;+2/p-2
InChIKeyHDRGVBQQHVFTOG-UHFFFAOYSA-L
XLogP4.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.55
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

1,2-bis(prop-2-enyl)benzene;formic acid
CID 174684610
2-[2,6-bis(prop-2-enyl)phenyl]-1,3-bis(prop-2-enyl)benzene
CID 173186666
2-prop-2-enylaniline
CID 3036592
2-(2-prop-2-enylphenyl)acetaldehyde
CID 134852101
2-prop-2-enylbenzenediazonium
CID 87917862
CID 174939744
CID 174939744
1-prop-2-enyl-2-propylbenzene
CID 12585186
methane;1-methyl-2-prop-2-enylbenzene
CID 174365033
lithium (2-prop-2-enylphenyl)azanide
CID 22988539
1-methyl-2-prop-2-enylbenzene;sulfane
CID 174918280
(2-prop-2-enylphenyl)methyl formate
CID 173226102
boric acid;2-prop-2-enylphenol
CID 70457137

Frequently Asked Questions

What is the IUPAC name of calcium bis(2-prop-2-enylbenzenethiolate)?
The IUPAC name of calcium bis(2-prop-2-enylbenzenethiolate) (CID 175031842) is calcium bis(2-prop-2-enylbenzenethiolate).
What is the SMILES notation for calcium bis(2-prop-2-enylbenzenethiolate)?
The canonical SMILES for calcium bis(2-prop-2-enylbenzenethiolate) is C=CCc1ccccc1[S-].C=CCc1ccccc1[S-].[Ca+2].
What is the InChIKey of calcium bis(2-prop-2-enylbenzenethiolate)?
The InChIKey is HDRGVBQQHVFTOG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H10S.Ca/c2*1-2-5-8-6-3-4-7-9(8)10;/h2*2-4,6-7,10H,1,5H2;/q;;+2/p-2.
What are the key properties of calcium bis(2-prop-2-enylbenzenethiolate)?
calcium bis(2-prop-2-enylbenzenethiolate) has a molecular weight of 338.55 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(2-prop-2-enylbenzenethiolate) is sourced from PubChem (CID 175031842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).