but-1-ene;methanethiol

C5H12S — CID 174505705

IUPACbut-1-ene;methanethiol
SMILESC=CCC.CS
InChIInChI=1S/C4H8.CH4S/c1-3-4-2;1-2/h3H,1,4H2,2H3;2H,1H3
InChIKeyXAXNIGWVYRLAML-UHFFFAOYSA-N
MW104.22 g/mol
LogP2.13
Rot. Bonds1

About but-1-ene;methanethiol

but-1-ene;methanethiol (PubChem CID 174505705) has the molecular formula C5H12S and a molecular weight of 104.22 g/mol. Its IUPAC name is but-1-ene;methanethiol.

Molecular Properties

Compound Namebut-1-ene;methanethiol
PubChem CID174505705
Molecular FormulaC5H12S
Molecular Weight104.22 g/mol
Exact Mass104.07
IUPAC Namebut-1-ene;methanethiol
SMILESC=CCC.CS
InChIInChI=1S/C4H8.CH4S/c1-3-4-2;1-2/h3H,1,4H2,2H3;2H,1H3
InChIKeyXAXNIGWVYRLAML-UHFFFAOYSA-N
XLogP2.13
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.22
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

but-1-ene;dihydrofluoride
CID 175726295
but-1-ene;ethene
CID 19017343
butane;bis(but-1-ene)
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but-1-ene;formonitrile
CID 175774246
but-1-ene;ethane;ethene;propane
CID 144521241
but-1-ene;2,3-dimethylbut-2-ene
CID 144536519
but-1-ene;but-2-ene;prop-1-ene
CID 160918287
but-1-ene;silyloxysilane
CID 174887933
buta-1,3-diene;but-1-ene;prop-1-ene
CID 161064943
but-1-ene;bis(carbamothioic S-acid)
CID 87966489
benzene;but-1-ene;methanamine
CID 174634102
but-1-ene;ethane;(3Z)-hexa-1,3,5-triene
CID 144520758

Frequently Asked Questions

What is the IUPAC name of but-1-ene;methanethiol?
The IUPAC name of but-1-ene;methanethiol (CID 174505705) is but-1-ene;methanethiol.
What is the SMILES notation for but-1-ene;methanethiol?
The canonical SMILES for but-1-ene;methanethiol is C=CCC.CS.
What is the InChIKey of but-1-ene;methanethiol?
The InChIKey is XAXNIGWVYRLAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8.CH4S/c1-3-4-2;1-2/h3H,1,4H2,2H3;2H,1H3.
What are the key properties of but-1-ene;methanethiol?
but-1-ene;methanethiol has a molecular weight of 104.22 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;methanethiol is sourced from PubChem (CID 174505705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).