3-[(5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)sulfanyl]propan-1-ol

C8H17O3PS2 — CID 89115110

IUPAC3-[(5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)sulfanyl]propan-1-ol
SMILESCC1(C)COP(=S)(SCCCO)OC1
InChIInChI=1S/C8H17O3PS2/c1-8(2)6-10-12(13,11-7-8)14-5-3-4-9/h9H,3-7H2,1-2H3
InChIKeyGCWUZXJHCFBPFI-UHFFFAOYSA-N
MW256.33 g/mol
LogP2.40
Rot. Bonds4

About 3-[(5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)sulfanyl]propan-1-ol

3-[(5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)sulfanyl]propan-1-ol (PubChem CID 89115110) has the molecular formula C8H17O3PS2 and a molecular weight of 256.33 g/mol. Its IUPAC name is 3-[(5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)sulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[(5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)sulfanyl]propan-1-ol
PubChem CID89115110
Molecular FormulaC8H17O3PS2
Molecular Weight256.33 g/mol
Exact Mass256.04
IUPAC Name3-[(5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)sulfanyl]propan-1-ol
SMILESCC1(C)COP(=S)(SCCCO)OC1
InChIInChI=1S/C8H17O3PS2/c1-8(2)6-10-12(13,11-7-8)14-5-3-4-9/h9H,3-7H2,1-2H3
InChIKeyGCWUZXJHCFBPFI-UHFFFAOYSA-N
XLogP2.40
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)sulfanyl]propan-1-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)sulfanyl]propan-1-ol?
The IUPAC name of 3-[(5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)sulfanyl]propan-1-ol (CID 89115110) is 3-[(5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)sulfanyl]propan-1-ol.
What is the SMILES notation for 3-[(5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)sulfanyl]propan-1-ol?
The canonical SMILES for 3-[(5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)sulfanyl]propan-1-ol is CC1(C)COP(=S)(SCCCO)OC1.
What is the InChIKey of 3-[(5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)sulfanyl]propan-1-ol?
The InChIKey is GCWUZXJHCFBPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17O3PS2/c1-8(2)6-10-12(13,11-7-8)14-5-3-4-9/h9H,3-7H2,1-2H3.
What are the key properties of 3-[(5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)sulfanyl]propan-1-ol?
3-[(5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)sulfanyl]propan-1-ol has a molecular weight of 256.33 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)sulfanyl]propan-1-ol is sourced from PubChem (CID 89115110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).