calcium;(3-benzylsulfanyl-5-chloro-2-methoxyphenyl)methanol;dichloride

C15H15CaCl3O2S — CID 172728422

IUPACcalcium;(3-benzylsulfanyl-5-chloro-2-methoxyphenyl)methanol;dichloride
SMILESCOc1c(CO)cc(Cl)cc1SCc1ccccc1.[Ca+2].[Cl-].[Cl-]
InChIInChI=1S/C15H15ClO2S.Ca.2ClH/c1-18-15-12(9-17)7-13(16)8-14(15)19-10-11-5-3-2-4-6-11;;;/h2-8,17H,9-10H2,1H3;;2*1H/q;+2;;/p-2
InChIKeyHLQKNLUNRSURLQ-UHFFFAOYSA-L
MW405.79 g/mol
LogP-2.24
Rot. Bonds5

About calcium;(3-benzylsulfanyl-5-chloro-2-methoxyphenyl)methanol;dichloride

calcium;(3-benzylsulfanyl-5-chloro-2-methoxyphenyl)methanol;dichloride (PubChem CID 172728422) has the molecular formula C15H15CaCl3O2S and a molecular weight of 405.79 g/mol. Its IUPAC name is calcium;(3-benzylsulfanyl-5-chloro-2-methoxyphenyl)methanol;dichloride.

Molecular Properties

Compound Namecalcium;(3-benzylsulfanyl-5-chloro-2-methoxyphenyl)methanol;dichloride
PubChem CID172728422
Molecular FormulaC15H15CaCl3O2S
Molecular Weight405.79 g/mol
Exact Mass403.95
IUPAC Namecalcium;(3-benzylsulfanyl-5-chloro-2-methoxyphenyl)methanol;dichloride
SMILESCOc1c(CO)cc(Cl)cc1SCc1ccccc1.[Ca+2].[Cl-].[Cl-]
InChIInChI=1S/C15H15ClO2S.Ca.2ClH/c1-18-15-12(9-17)7-13(16)8-14(15)19-10-11-5-3-2-4-6-11;;;/h2-8,17H,9-10H2,1H3;;2*1H/q;+2;;/p-2
InChIKeyHLQKNLUNRSURLQ-UHFFFAOYSA-L
XLogP-2.24
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.79
LogP ≤ 5-2.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of calcium;(3-benzylsulfanyl-5-chloro-2-methoxyphenyl)methanol;dichloride?
The IUPAC name of calcium;(3-benzylsulfanyl-5-chloro-2-methoxyphenyl)methanol;dichloride (CID 172728422) is calcium;(3-benzylsulfanyl-5-chloro-2-methoxyphenyl)methanol;dichloride.
What is the SMILES notation for calcium;(3-benzylsulfanyl-5-chloro-2-methoxyphenyl)methanol;dichloride?
The canonical SMILES for calcium;(3-benzylsulfanyl-5-chloro-2-methoxyphenyl)methanol;dichloride is COc1c(CO)cc(Cl)cc1SCc1ccccc1.[Ca+2].[Cl-].[Cl-].
What is the InChIKey of calcium;(3-benzylsulfanyl-5-chloro-2-methoxyphenyl)methanol;dichloride?
The InChIKey is HLQKNLUNRSURLQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H15ClO2S.Ca.2ClH/c1-18-15-12(9-17)7-13(16)8-14(15)19-10-11-5-3-2-4-6-11;;;/h2-8,17H,9-10H2,1H3;;2*1H/q;+2;;/p-2.
What are the key properties of calcium;(3-benzylsulfanyl-5-chloro-2-methoxyphenyl)methanol;dichloride?
calcium;(3-benzylsulfanyl-5-chloro-2-methoxyphenyl)methanol;dichloride has a molecular weight of 405.79 g/mol, XLogP of -2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;(3-benzylsulfanyl-5-chloro-2-methoxyphenyl)methanol;dichloride is sourced from PubChem (CID 172728422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).