butane;butane-2-thione;methane;2-methylbutane

C15H38S — CID 144524584

IUPACbutane;butane-2-thione;methane;2-methylbutane
SMILESC.C.CCC(C)=S.CCC(C)C.CCCC
InChIInChI=1S/C5H12.C4H8S.C4H10.2CH4/c1-4-5(2)3;1-3-4(2)5;1-3-4-2;;/h5H,4H2,1-3H3;3H2,1-2H3;3-4H2,1-2H3;2*1H4
InChIKeyCILLOFNPHXIMJN-UHFFFAOYSA-N
MW250.54 g/mol
LogP6.92
Rot. Bonds3

About butane;butane-2-thione;methane;2-methylbutane

butane;butane-2-thione;methane;2-methylbutane (PubChem CID 144524584) has the molecular formula C15H38S and a molecular weight of 250.54 g/mol. Its IUPAC name is butane;butane-2-thione;methane;2-methylbutane.

Molecular Properties

Compound Namebutane;butane-2-thione;methane;2-methylbutane
PubChem CID144524584
Molecular FormulaC15H38S
Molecular Weight250.54 g/mol
Exact Mass250.27
IUPAC Namebutane;butane-2-thione;methane;2-methylbutane
SMILESC.C.CCC(C)=S.CCC(C)C.CCCC
InChIInChI=1S/C5H12.C4H8S.C4H10.2CH4/c1-4-5(2)3;1-3-4(2)5;1-3-4-2;;/h5H,4H2,1-3H3;3H2,1-2H3;3-4H2,1-2H3;2*1H4
InChIKeyCILLOFNPHXIMJN-UHFFFAOYSA-N
XLogP6.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.54
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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2-methylbutane
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CID 145030562
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CID 162144061
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CID 175063986
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2-methylbutane;nickel
CID 159021520
2-methylbutane;yttrium
CID 157105537
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Frequently Asked Questions

What is the IUPAC name of butane;butane-2-thione;methane;2-methylbutane?
The IUPAC name of butane;butane-2-thione;methane;2-methylbutane (CID 144524584) is butane;butane-2-thione;methane;2-methylbutane.
What is the SMILES notation for butane;butane-2-thione;methane;2-methylbutane?
The canonical SMILES for butane;butane-2-thione;methane;2-methylbutane is C.C.CCC(C)=S.CCC(C)C.CCCC.
What is the InChIKey of butane;butane-2-thione;methane;2-methylbutane?
The InChIKey is CILLOFNPHXIMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12.C4H8S.C4H10.2CH4/c1-4-5(2)3;1-3-4(2)5;1-3-4-2;;/h5H,4H2,1-3H3;3H2,1-2H3;3-4H2,1-2H3;2*1H4.
What are the key properties of butane;butane-2-thione;methane;2-methylbutane?
butane;butane-2-thione;methane;2-methylbutane has a molecular weight of 250.54 g/mol, XLogP of 6.92, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butane;butane-2-thione;methane;2-methylbutane is sourced from PubChem (CID 144524584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).