cyclobutane;methanethiol

C13H28S — CID 158406049

IUPACcyclobutane;methanethiol
SMILESC1CCC1.C1CCC1.C1CCC1.CS
InChIInChI=1S/3C4H8.CH4S/c3*1-2-4-3-1;1-2/h3*1-4H2;2H,1H3
InChIKeyGYSCBWDBTYQXNF-UHFFFAOYSA-N
MW216.43 g/mol
LogP5.23
Rot. Bonds

About cyclobutane;methanethiol

cyclobutane;methanethiol (PubChem CID 158406049) has the molecular formula C13H28S and a molecular weight of 216.43 g/mol. Its IUPAC name is cyclobutane;methanethiol.

Molecular Properties

Compound Namecyclobutane;methanethiol
PubChem CID158406049
Molecular FormulaC13H28S
Molecular Weight216.43 g/mol
Exact Mass216.19
IUPAC Namecyclobutane;methanethiol
SMILESC1CCC1.C1CCC1.C1CCC1.CS
InChIInChI=1S/3C4H8.CH4S/c3*1-2-4-3-1;1-2/h3*1-4H2;2H,1H3
InChIKeyGYSCBWDBTYQXNF-UHFFFAOYSA-N
XLogP5.23
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500216.43
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

cyclobutane;methanethiol
CID 158083106
cyclopropane;ethane
CID 144519947
cyclopropane;ethane
CID 160958790
cyclobutane;ethane
CID 91611118
cyclobutane;cyclohexane;ethane
CID 159889841
cyclopropane;ethane
CID 143364855
cyclopropane;ethane
CID 158116673
cyclopropane;ethane
CID 158590246
cyclopropane;ethane
CID 167628168
cyclobutane;cyclopropane
CID 159057906
cyclobutane;cycloheptane;cyclohexane;cyclooctane;cyclopentane
CID 159212715
cyclooctacosane
CID 520451

Frequently Asked Questions

What is the IUPAC name of cyclobutane;methanethiol?
The IUPAC name of cyclobutane;methanethiol (CID 158406049) is cyclobutane;methanethiol.
What is the SMILES notation for cyclobutane;methanethiol?
The canonical SMILES for cyclobutane;methanethiol is C1CCC1.C1CCC1.C1CCC1.CS.
What is the InChIKey of cyclobutane;methanethiol?
The InChIKey is GYSCBWDBTYQXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/3C4H8.CH4S/c3*1-2-4-3-1;1-2/h3*1-4H2;2H,1H3.
What are the key properties of cyclobutane;methanethiol?
cyclobutane;methanethiol has a molecular weight of 216.43 g/mol, XLogP of 5.23, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutane;methanethiol is sourced from PubChem (CID 158406049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).