sodium;hydride;O-propan-2-yl hydroxysulfanylmethanethioate

C4H9NaO2S2 — CID 174932410

IUPACsodium;hydride;O-propan-2-yl hydroxysulfanylmethanethioate
SMILESCC(C)OC(=S)SO.[H-].[Na+]
InChIInChI=1S/C4H8O2S2.Na.H/c1-3(2)6-4(7)8-5;;/h3,5H,1-2H3;;/q;+1;-1
InChIKeyFBPFXOZKEGMQDX-UHFFFAOYSA-N
MW176.24 g/mol
LogP-0.98
Rot. Bonds1

About sodium;hydride;O-propan-2-yl hydroxysulfanylmethanethioate

sodium;hydride;O-propan-2-yl hydroxysulfanylmethanethioate (PubChem CID 174932410) has the molecular formula C4H9NaO2S2 and a molecular weight of 176.24 g/mol. Its IUPAC name is sodium;hydride;O-propan-2-yl hydroxysulfanylmethanethioate.

Molecular Properties

Compound Namesodium;hydride;O-propan-2-yl hydroxysulfanylmethanethioate
PubChem CID174932410
Molecular FormulaC4H9NaO2S2
Molecular Weight176.24 g/mol
Exact Mass175.99
IUPAC Namesodium;hydride;O-propan-2-yl hydroxysulfanylmethanethioate
SMILESCC(C)OC(=S)SO.[H-].[Na+]
InChIInChI=1S/C4H8O2S2.Na.H/c1-3(2)6-4(7)8-5;;/h3,5H,1-2H3;;/q;+1;-1
InChIKeyFBPFXOZKEGMQDX-UHFFFAOYSA-N
XLogP-0.98
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 5-0.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium;azane;hydride;propan-2-yloxymethanedithioic acid
CID 174488756
iron(2+);bis(propan-2-yloxymethanedithioate)
CID 87139851
O-propan-2-yl [butoxy(propan-2-yloxycarbothioylsulfanyl)methyl]sulfanylmethanethioate
CID 135347211
2,3-dimethylbutane;bis(sulfanediol)
CID 119097400
2-propan-2-yloxycarbothioylsulfanylethyl butanoate
CID 13273067
O-propan-2-yl N-prop-2-enylcarbamothioate
CID 88844245
O-propan-2-yl 4-methylpentanethioate
CID 158822646
2-hydroxysulfanyloxypropane
CID 89110570
propan-2-yl N-[[hydroxy(propan-2-yloxy)methyl]-methylsulfanylcarbothioylamino]carbamate
CID 174359347
O-propan-2-yl [2-(2-methylbutan-2-yl)-5-oxocyclopentyl]sulfanylmethanethioate
CID 59449523
propan-2-yl acetate;hydrochloride
CID 87336432
2-(1,2,2-trichloroethenoxy)propane
CID 86259327

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;O-propan-2-yl hydroxysulfanylmethanethioate?
The IUPAC name of sodium;hydride;O-propan-2-yl hydroxysulfanylmethanethioate (CID 174932410) is sodium;hydride;O-propan-2-yl hydroxysulfanylmethanethioate.
What is the SMILES notation for sodium;hydride;O-propan-2-yl hydroxysulfanylmethanethioate?
The canonical SMILES for sodium;hydride;O-propan-2-yl hydroxysulfanylmethanethioate is CC(C)OC(=S)SO.[H-].[Na+].
What is the InChIKey of sodium;hydride;O-propan-2-yl hydroxysulfanylmethanethioate?
The InChIKey is FBPFXOZKEGMQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2S2.Na.H/c1-3(2)6-4(7)8-5;;/h3,5H,1-2H3;;/q;+1;-1.
What are the key properties of sodium;hydride;O-propan-2-yl hydroxysulfanylmethanethioate?
sodium;hydride;O-propan-2-yl hydroxysulfanylmethanethioate has a molecular weight of 176.24 g/mol, XLogP of -0.98, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;O-propan-2-yl hydroxysulfanylmethanethioate is sourced from PubChem (CID 174932410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).