4-heptan-2-yl-5,5-dimethyl-2-sulfanyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane

C12H25O2PS2 — CID 123369599

IUPAC4-heptan-2-yl-5,5-dimethyl-2-sulfanyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane
SMILESCCCCCC(C)C1OP(=S)(S)OCC1(C)C
InChIInChI=1S/C12H25O2PS2/c1-5-6-7-8-10(2)11-12(3,4)9-13-15(16,17)14-11/h10-11H,5-9H2,1-4H3,(H,16,17)
InChIKeyBTCJRMLFBGKFLF-UHFFFAOYSA-N
MW296.44 g/mol
LogP4.80
Rot. Bonds5

About 4-heptan-2-yl-5,5-dimethyl-2-sulfanyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane

4-heptan-2-yl-5,5-dimethyl-2-sulfanyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane (PubChem CID 123369599) has the molecular formula C12H25O2PS2 and a molecular weight of 296.44 g/mol. Its IUPAC name is 4-heptan-2-yl-5,5-dimethyl-2-sulfanyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane.

Molecular Properties

Compound Name4-heptan-2-yl-5,5-dimethyl-2-sulfanyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane
PubChem CID123369599
Molecular FormulaC12H25O2PS2
Molecular Weight296.44 g/mol
Exact Mass296.10
IUPAC Name4-heptan-2-yl-5,5-dimethyl-2-sulfanyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane
SMILESCCCCCC(C)C1OP(=S)(S)OCC1(C)C
InChIInChI=1S/C12H25O2PS2/c1-5-6-7-8-10(2)11-12(3,4)9-13-15(16,17)14-11/h10-11H,5-9H2,1-4H3,(H,16,17)
InChIKeyBTCJRMLFBGKFLF-UHFFFAOYSA-N
XLogP4.80
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-heptan-2-yl-5,5-dimethyl-2-sulfanyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane 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-chloro-5,5-dimethyl-4-propan-2-yl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane
CID 23413847
(3R,4S,5R)-2-docosan-2-yloxane-3,4,5-triol
CID 70482325
(3R,4S,5R)-2-hexadecan-2-yloxane-3,4,5-triol
CID 70482565
1-heptan-2-yl-2-methylcyclopropane
CID 91084036
octan-2-ylcyclopropane
CID 18968125
1,1,2-trimethyl-3-undecan-2-ylcyclopropane
CID 123706560
2-heptan-2-yloxane
CID 67835602
1,1-dimethyl-2-(2-methylnonan-3-yl)cyclopropane
CID 123682782
1-butan-2-yl-2-heptan-2-yl-3-methylcyclopropane
CID 123947517
5-butan-2-yl-5-methyl-2-pentan-2-yl-1,3-dioxane
CID 20509704
2-pentyloctane-1-thiol
CID 170312154
1-ethyl-2-nonan-2-ylcyclopropane
CID 123964320

Frequently Asked Questions

What is the IUPAC name of 4-heptan-2-yl-5,5-dimethyl-2-sulfanyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane?
The IUPAC name of 4-heptan-2-yl-5,5-dimethyl-2-sulfanyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane (CID 123369599) is 4-heptan-2-yl-5,5-dimethyl-2-sulfanyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane.
What is the SMILES notation for 4-heptan-2-yl-5,5-dimethyl-2-sulfanyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane?
The canonical SMILES for 4-heptan-2-yl-5,5-dimethyl-2-sulfanyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane is CCCCCC(C)C1OP(=S)(S)OCC1(C)C.
What is the InChIKey of 4-heptan-2-yl-5,5-dimethyl-2-sulfanyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane?
The InChIKey is BTCJRMLFBGKFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25O2PS2/c1-5-6-7-8-10(2)11-12(3,4)9-13-15(16,17)14-11/h10-11H,5-9H2,1-4H3,(H,16,17).
What are the key properties of 4-heptan-2-yl-5,5-dimethyl-2-sulfanyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane?
4-heptan-2-yl-5,5-dimethyl-2-sulfanyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane has a molecular weight of 296.44 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptan-2-yl-5,5-dimethyl-2-sulfanyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane is sourced from PubChem (CID 123369599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).