4-(3-hydroxypropyl)-2-sulfanylidene-1,3-dithiolane-4-carbonitrile

C7H9NOS3 — CID 175549080

IUPAC4-(3-hydroxypropyl)-2-sulfanylidene-1,3-dithiolane-4-carbonitrile
SMILESN#CC1(CCCO)CSC(=S)S1
InChIInChI=1S/C7H9NOS3/c8-4-7(2-1-3-9)5-11-6(10)12-7/h9H,1-3,5H2
InChIKeyLPTNRPOLCBWNFX-UHFFFAOYSA-N
MW219.36 g/mol
LogP1.79
Rot. Bonds3

About 4-(3-hydroxypropyl)-2-sulfanylidene-1,3-dithiolane-4-carbonitrile

4-(3-hydroxypropyl)-2-sulfanylidene-1,3-dithiolane-4-carbonitrile (PubChem CID 175549080) has the molecular formula C7H9NOS3 and a molecular weight of 219.36 g/mol. Its IUPAC name is 4-(3-hydroxypropyl)-2-sulfanylidene-1,3-dithiolane-4-carbonitrile.

Molecular Properties

Compound Name4-(3-hydroxypropyl)-2-sulfanylidene-1,3-dithiolane-4-carbonitrile
PubChem CID175549080
Molecular FormulaC7H9NOS3
Molecular Weight219.36 g/mol
Exact Mass218.98
IUPAC Name4-(3-hydroxypropyl)-2-sulfanylidene-1,3-dithiolane-4-carbonitrile
SMILESN#CC1(CCCO)CSC(=S)S1
InChIInChI=1S/C7H9NOS3/c8-4-7(2-1-3-9)5-11-6(10)12-7/h9H,1-3,5H2
InChIKeyLPTNRPOLCBWNFX-UHFFFAOYSA-N
XLogP1.79
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.36
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxypropyl)-2-sulfanylidene-1,3-dithiolane-4-carbonitrile?
The IUPAC name of 4-(3-hydroxypropyl)-2-sulfanylidene-1,3-dithiolane-4-carbonitrile (CID 175549080) is 4-(3-hydroxypropyl)-2-sulfanylidene-1,3-dithiolane-4-carbonitrile.
What is the SMILES notation for 4-(3-hydroxypropyl)-2-sulfanylidene-1,3-dithiolane-4-carbonitrile?
The canonical SMILES for 4-(3-hydroxypropyl)-2-sulfanylidene-1,3-dithiolane-4-carbonitrile is N#CC1(CCCO)CSC(=S)S1.
What is the InChIKey of 4-(3-hydroxypropyl)-2-sulfanylidene-1,3-dithiolane-4-carbonitrile?
The InChIKey is LPTNRPOLCBWNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NOS3/c8-4-7(2-1-3-9)5-11-6(10)12-7/h9H,1-3,5H2.
What are the key properties of 4-(3-hydroxypropyl)-2-sulfanylidene-1,3-dithiolane-4-carbonitrile?
4-(3-hydroxypropyl)-2-sulfanylidene-1,3-dithiolane-4-carbonitrile has a molecular weight of 219.36 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxypropyl)-2-sulfanylidene-1,3-dithiolane-4-carbonitrile is sourced from PubChem (CID 175549080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).