2-[[2-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5,5-dimethyl-2-sulfanyl-1,3,2-dioxaphosphinan-2-ium

C18H29O4P2S3+ — CID 126536423

IUPAC2-[[2-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5,5-dimethyl-2-sulfanyl-1,3,2-dioxaphosphinan-2-ium
SMILESCC1(C)COP(SCc2ccccc2CS[P+]2(S)OCC(C)(C)CO2)OC1
InChIInChI=1S/C18H29O4P2S3/c1-17(2)11-19-23(20-12-17)26-9-15-7-5-6-8-16(15)10-27-24(25)21-13-18(3,4)14-22-24/h5-8,25H,9-14H2,1-4H3/q+1
InChIKeyCKXIBMXNZKVASN-UHFFFAOYSA-N
MW467.58 g/mol
LogP7.13
Rot. Bonds6

About 2-[[2-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5,5-dimethyl-2-sulfanyl-1,3,2-dioxaphosphinan-2-ium

2-[[2-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5,5-dimethyl-2-sulfanyl-1,3,2-dioxaphosphinan-2-ium (PubChem CID 126536423) has the molecular formula C18H29O4P2S3+ and a molecular weight of 467.58 g/mol. Its IUPAC name is 2-[[2-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5,5-dimethyl-2-sulfanyl-1,3,2-dioxaphosphinan-2-ium.

Molecular Properties

Compound Name2-[[2-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5,5-dimethyl-2-sulfanyl-1,3,2-dioxaphosphinan-2-ium
PubChem CID126536423
Molecular FormulaC18H29O4P2S3+
Molecular Weight467.58 g/mol
Exact Mass467.07
IUPAC Name2-[[2-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5,5-dimethyl-2-sulfanyl-1,3,2-dioxaphosphinan-2-ium
SMILESCC1(C)COP(SCc2ccccc2CS[P+]2(S)OCC(C)(C)CO2)OC1
InChIInChI=1S/C18H29O4P2S3/c1-17(2)11-19-23(20-12-17)26-9-15-7-5-6-8-16(15)10-27-24(25)21-13-18(3,4)14-22-24/h5-8,25H,9-14H2,1-4H3/q+1
InChIKeyCKXIBMXNZKVASN-UHFFFAOYSA-N
XLogP7.13
TPSA36.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.58
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[[2-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5,5-dimethyl-2-sulfanyl-1,3,2-dioxaphosphinan-2-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane
CID 126536393
2-[[2-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide
CID 59747014
5,5-dimethyl-2-[[2,4,5-tris[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)methyl]phenyl]methyl]-1,3,2-dioxaphosphinane
CID 161443565
5,5-dimethyl-2,2-bis(sulfanyl)-1,3,2-dioxaphosphinan-2-ium;tetraphenylphosphanium
CID 173120786
N-(2,6-diethylphenyl)-N'-(5,5-dimethyl-1,3-dioxan-2-yl)-N-methylmethanimidamide
CID 70602916
13-methyl-13-phenyl-2,4,9,11-tetraoxadispiro[5.0.57.16]tridecane
CID 102474294
2,5,5,8,11,11-hexamethyl-1,3,7,9-tetraoxa-2,8-diphosphacyclododecane
CID 23420038
2-benzyl-4,4-dimethyloxolane
CID 102308399
9-benzyl-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-ol
CID 118113177
2-[(2-bromophenyl)sulfanylmethyl]-2-methyloxirane
CID 66336590
(2S)-2-methyl-2-phenyloxirane
CID 11629614
(4S)-3,3-dimethyl-4-phenyloxane
CID 134961024

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5,5-dimethyl-2-sulfanyl-1,3,2-dioxaphosphinan-2-ium?
The IUPAC name of 2-[[2-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5,5-dimethyl-2-sulfanyl-1,3,2-dioxaphosphinan-2-ium (CID 126536423) is 2-[[2-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5,5-dimethyl-2-sulfanyl-1,3,2-dioxaphosphinan-2-ium.
What is the SMILES notation for 2-[[2-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5,5-dimethyl-2-sulfanyl-1,3,2-dioxaphosphinan-2-ium?
The canonical SMILES for 2-[[2-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5,5-dimethyl-2-sulfanyl-1,3,2-dioxaphosphinan-2-ium is CC1(C)COP(SCc2ccccc2CS[P+]2(S)OCC(C)(C)CO2)OC1.
What is the InChIKey of 2-[[2-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5,5-dimethyl-2-sulfanyl-1,3,2-dioxaphosphinan-2-ium?
The InChIKey is CKXIBMXNZKVASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29O4P2S3/c1-17(2)11-19-23(20-12-17)26-9-15-7-5-6-8-16(15)10-27-24(25)21-13-18(3,4)14-22-24/h5-8,25H,9-14H2,1-4H3/q+1.
What are the key properties of 2-[[2-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5,5-dimethyl-2-sulfanyl-1,3,2-dioxaphosphinan-2-ium?
2-[[2-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5,5-dimethyl-2-sulfanyl-1,3,2-dioxaphosphinan-2-ium has a molecular weight of 467.58 g/mol, XLogP of 7.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5,5-dimethyl-2-sulfanyl-1,3,2-dioxaphosphinan-2-ium is sourced from PubChem (CID 126536423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).