3,3-dimethyl-2-methylidenebutane-1-thiol

C7H14S — CID 139438130

IUPAC3,3-dimethyl-2-methylidenebutane-1-thiol
SMILESC=C(CS)C(C)(C)C
InChIInChI=1S/C7H14S/c1-6(5-8)7(2,3)4/h8H,1,5H2,2-4H3
InChIKeyRVNYVIIDXYJHCI-UHFFFAOYSA-N
MW130.26 g/mol
LogP2.52
Rot. Bonds1

About 3,3-dimethyl-2-methylidenebutane-1-thiol

3,3-dimethyl-2-methylidenebutane-1-thiol (PubChem CID 139438130) has the molecular formula C7H14S and a molecular weight of 130.26 g/mol. Its IUPAC name is 3,3-dimethyl-2-methylidenebutane-1-thiol.

Molecular Properties

Compound Name3,3-dimethyl-2-methylidenebutane-1-thiol
PubChem CID139438130
Molecular FormulaC7H14S
Molecular Weight130.26 g/mol
Exact Mass130.08
IUPAC Name3,3-dimethyl-2-methylidenebutane-1-thiol
SMILESC=C(CS)C(C)(C)C
InChIInChI=1S/C7H14S/c1-6(5-8)7(2,3)4/h8H,1,5H2,2-4H3
InChIKeyRVNYVIIDXYJHCI-UHFFFAOYSA-N
XLogP2.52
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.26
LogP ≤ 52.52
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

2,2-dimethyl-3-methylidenepentane;ethene
CID 145286133
5,5-dimethyl-4-methylidene-2-(trifluoromethyl)hex-1-ene
CID 137451352
2,2,6,6-tetramethyl-5-methylideneheptan-3-one
CID 89173069
3-sulfanylprop-1-en-2-ol
CID 88524580
methyl 2-diazo-5,5-dimethyl-4-methylidenehexanoate
CID 86160363
methyl 4,4-dimethyl-3-methylidenepentanoate
CID 86181617
prop-2-ene-1,2-dithiol
CID 88758068
4-(3,3-dimethyl-2-methylidenebutyl)piperidine-1-carboxamide
CID 18713027
N-tert-butyl-5,5-dimethyl-4-methylidenehexan-1-amine
CID 164971223
1-(2,2-dimethylpropylsulfanyl)-4,4-dimethyl-3-methylidenepentane
CID 139320332
3,3-dimethylbut-1-en-2-ylsilane
CID 173032105
CID 173290538
CID 173290538

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-methylidenebutane-1-thiol?
The IUPAC name of 3,3-dimethyl-2-methylidenebutane-1-thiol (CID 139438130) is 3,3-dimethyl-2-methylidenebutane-1-thiol.
What is the SMILES notation for 3,3-dimethyl-2-methylidenebutane-1-thiol?
The canonical SMILES for 3,3-dimethyl-2-methylidenebutane-1-thiol is C=C(CS)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-2-methylidenebutane-1-thiol?
The InChIKey is RVNYVIIDXYJHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14S/c1-6(5-8)7(2,3)4/h8H,1,5H2,2-4H3.
What are the key properties of 3,3-dimethyl-2-methylidenebutane-1-thiol?
3,3-dimethyl-2-methylidenebutane-1-thiol has a molecular weight of 130.26 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-methylidenebutane-1-thiol is sourced from PubChem (CID 139438130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).