2,3-dimethylbutane;2,3-dimethylpentane;methanethiol

C14H34S — CID 171505915

IUPAC2,3-dimethylbutane;2,3-dimethylpentane;methanethiol
SMILESCC(C)C(C)C.CCC(C)C(C)C.CS
InChIInChI=1S/C7H16.C6H14.CH4S/c1-5-7(4)6(2)3;1-5(2)6(3)4;1-2/h6-7H,5H2,1-4H3;5-6H,1-4H3;2H,1H3
InChIKeyUWQUFLFDXNOKAB-UHFFFAOYSA-N
MW234.49 g/mol
LogP5.53
Rot. Bonds3

About 2,3-dimethylbutane;2,3-dimethylpentane;methanethiol

2,3-dimethylbutane;2,3-dimethylpentane;methanethiol (PubChem CID 171505915) has the molecular formula C14H34S and a molecular weight of 234.49 g/mol. Its IUPAC name is 2,3-dimethylbutane;2,3-dimethylpentane;methanethiol.

Molecular Properties

Compound Name2,3-dimethylbutane;2,3-dimethylpentane;methanethiol
PubChem CID171505915
Molecular FormulaC14H34S
Molecular Weight234.49 g/mol
Exact Mass234.24
IUPAC Name2,3-dimethylbutane;2,3-dimethylpentane;methanethiol
SMILESCC(C)C(C)C.CCC(C)C(C)C.CS
InChIInChI=1S/C7H16.C6H14.CH4S/c1-5-7(4)6(2)3;1-5(2)6(3)4;1-2/h6-7H,5H2,1-4H3;5-6H,1-4H3;2H,1H3
InChIKeyUWQUFLFDXNOKAB-UHFFFAOYSA-N
XLogP5.53
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500234.49
LogP ≤ 55.53
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

bis(2,3-dimethylpentane);tetrakis(2-methylbutane)
CID 158387932
2,3-dimethylpentane;ethane;methane
CID 143379754
2,3-dimethylbutane;2,3-dimethylpentane;2,4-dimethylpentane
CID 159853039
(3R)-2,3-dimethylpentane;ethane;ethene
CID 178131669
cyclobutane;2,3-dimethylpentane
CID 145154125
(4S)-2,3,4-trimethylhexane
CID 58359072
2,3-dimethylpentane;N-methylpropan-1-amine
CID 162382755
2,3-dimethylbutane;2,4-dimethylhexan-3-ol;2,3-dimethylpentane;ethane
CID 159479339
3,4,5,6,7,8,9,10,11,12,13,14,15-tridecamethylheptadecane
CID 168768999
2,3,5,6-tetramethyloctane-4-thiol
CID 139387047
2,3-dimethylpentane;ethane;2-methylpropane;prop-1-ene
CID 143365587
(5R)-2,3,5-trimethylheptane
CID 59882960

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylbutane;2,3-dimethylpentane;methanethiol?
The IUPAC name of 2,3-dimethylbutane;2,3-dimethylpentane;methanethiol (CID 171505915) is 2,3-dimethylbutane;2,3-dimethylpentane;methanethiol.
What is the SMILES notation for 2,3-dimethylbutane;2,3-dimethylpentane;methanethiol?
The canonical SMILES for 2,3-dimethylbutane;2,3-dimethylpentane;methanethiol is CC(C)C(C)C.CCC(C)C(C)C.CS.
What is the InChIKey of 2,3-dimethylbutane;2,3-dimethylpentane;methanethiol?
The InChIKey is UWQUFLFDXNOKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16.C6H14.CH4S/c1-5-7(4)6(2)3;1-5(2)6(3)4;1-2/h6-7H,5H2,1-4H3;5-6H,1-4H3;2H,1H3.
What are the key properties of 2,3-dimethylbutane;2,3-dimethylpentane;methanethiol?
2,3-dimethylbutane;2,3-dimethylpentane;methanethiol has a molecular weight of 234.49 g/mol, XLogP of 5.53, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbutane;2,3-dimethylpentane;methanethiol is sourced from PubChem (CID 171505915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).