butane-2-thiolate

C4H9S- — CID 23432820

IUPACbutane-2-thiolate
SMILESCCC(C)[S-]
InChIInChI=1S/C4H10S/c1-3-4(2)5/h4-5H,3H2,1-2H3/p-1
InChIKeyLOCHFZBWPCLPAN-UHFFFAOYSA-M
MW89.18 g/mol
LogP1.33
Rot. Bonds1

About butane-2-thiolate

butane-2-thiolate (PubChem CID 23432820) has the molecular formula C4H9S- and a molecular weight of 89.18 g/mol. Its IUPAC name is butane-2-thiolate.

Molecular Properties

Compound Namebutane-2-thiolate
PubChem CID23432820
Molecular FormulaC4H9S-
Molecular Weight89.18 g/mol
Exact Mass89.04
IUPAC Namebutane-2-thiolate
SMILESCCC(C)[S-]
InChIInChI=1S/C4H10S/c1-3-4(2)5/h4-5H,3H2,1-2H3/p-1
InChIKeyLOCHFZBWPCLPAN-UHFFFAOYSA-M
XLogP1.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50089.18
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

methane;3-methylpentane
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3-methylpentane;hydrate
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methane;3-methylpentane
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3-methylpentane;propane
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ethane;3-methylpentane
CID 91147782
2-methylbutane
CID 159175971
2-methylbutane
CID 158117812
3,5-dimethylheptane;ethane
CID 172617343
magnesium;(2S)-2-methanidylbutane;bromide
CID 10921031
2-methylbutane;nickel
CID 159021520
2-methylbutane;yttrium
CID 157105537
S-[(2R)-2-methylbutyl]thiohydroxylamine
CID 166670432

Frequently Asked Questions

What is the IUPAC name of butane-2-thiolate?
The IUPAC name of butane-2-thiolate (CID 23432820) is butane-2-thiolate.
What is the SMILES notation for butane-2-thiolate?
The canonical SMILES for butane-2-thiolate is CCC(C)[S-].
What is the InChIKey of butane-2-thiolate?
The InChIKey is LOCHFZBWPCLPAN-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H10S/c1-3-4(2)5/h4-5H,3H2,1-2H3/p-1.
What are the key properties of butane-2-thiolate?
butane-2-thiolate has a molecular weight of 89.18 g/mol, XLogP of 1.33, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butane-2-thiolate is sourced from PubChem (CID 23432820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).