2-chloro-5,5-dimethyl-4-propan-2-yl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane

C8H16ClO2PS — CID 23413847

IUPAC2-chloro-5,5-dimethyl-4-propan-2-yl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane
SMILESCC(C)C1OP(=S)(Cl)OCC1(C)C
InChIInChI=1S/C8H16ClO2PS/c1-6(2)7-8(3,4)5-10-12(9,13)11-7/h6-7H,5H2,1-4H3
InChIKeyODPUKXJQQMVMMJ-UHFFFAOYSA-N
MW242.71 g/mol
LogP3.55
Rot. Bonds1

About 2-chloro-5,5-dimethyl-4-propan-2-yl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane

2-chloro-5,5-dimethyl-4-propan-2-yl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane (PubChem CID 23413847) has the molecular formula C8H16ClO2PS and a molecular weight of 242.71 g/mol. Its IUPAC name is 2-chloro-5,5-dimethyl-4-propan-2-yl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane.

Molecular Properties

Compound Name2-chloro-5,5-dimethyl-4-propan-2-yl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane
PubChem CID23413847
Molecular FormulaC8H16ClO2PS
Molecular Weight242.71 g/mol
Exact Mass242.03
IUPAC Name2-chloro-5,5-dimethyl-4-propan-2-yl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane
SMILESCC(C)C1OP(=S)(Cl)OCC1(C)C
InChIInChI=1S/C8H16ClO2PS/c1-6(2)7-8(3,4)5-10-12(9,13)11-7/h6-7H,5H2,1-4H3
InChIKeyODPUKXJQQMVMMJ-UHFFFAOYSA-N
XLogP3.55
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.71
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-chloro-5,5-dimethyl-4-propan-2-yl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane with MolForge

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Launch Full Analysis

Related Compounds

1-(5,5-dimethyl-2-oxo-4-propan-2-yl-1,3,2λ5-dioxaphosphinan-2-yl)-2,2-dimethylpropan-1-one
CID 23002195
4-heptan-2-yl-5,5-dimethyl-2-sulfanyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane
CID 123369599
1-(5,5-dimethyl-4-propan-2-yl-1,3-dioxan-2-yl)ethanone
CID 56620797
(2R,4R)-2-methoxy-5,5-dimethyl-4-propan-2-yl-1,3,2-dioxaphosphinane
CID 23414648
5,5-dimethyl-4-propan-2-yl-1,3-dioxane-2-carbaldehyde
CID 14401442
(2R,4S)-5,5-dimethyl-4-propan-2-yl-2-[(Z)-prop-1-enyl]-1,3-dioxane
CID 98572257
2-methyl-2,3-di(propan-2-yl)oxirane
CID 18716113
2-ethoxy-5,5-dimethyl-4-propan-2-yl-1,3,2-dioxaphosphinane
CID 12730263
2-chloro-4,4,5,5-tetramethyl-2-sulfanylidene-1,3,2λ5-dioxaphospholane
CID 23416203
(4S,6S)-3,3,4,6-tetramethyl-2-propan-2-yloxane
CID 59661877
(3R)-3-propan-2-yl-2,2-bis(trifluoromethyl)oxirane
CID 59459127
2-(5,5-dimethyl-2-sulfanylidene-1,3,2lambda5-dioxaphosphinan-2-yl)-5,5-dimethyl-2-sulfanylidene-1,3,2lambda5-dioxaphosphinane
CID 550049

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5,5-dimethyl-4-propan-2-yl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane?
The IUPAC name of 2-chloro-5,5-dimethyl-4-propan-2-yl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane (CID 23413847) is 2-chloro-5,5-dimethyl-4-propan-2-yl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane.
What is the SMILES notation for 2-chloro-5,5-dimethyl-4-propan-2-yl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane?
The canonical SMILES for 2-chloro-5,5-dimethyl-4-propan-2-yl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane is CC(C)C1OP(=S)(Cl)OCC1(C)C.
What is the InChIKey of 2-chloro-5,5-dimethyl-4-propan-2-yl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane?
The InChIKey is ODPUKXJQQMVMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16ClO2PS/c1-6(2)7-8(3,4)5-10-12(9,13)11-7/h6-7H,5H2,1-4H3.
What are the key properties of 2-chloro-5,5-dimethyl-4-propan-2-yl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane?
2-chloro-5,5-dimethyl-4-propan-2-yl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane has a molecular weight of 242.71 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5,5-dimethyl-4-propan-2-yl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane is sourced from PubChem (CID 23413847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).