2-tert-butyl-3,3-dimethylbut-1-ene-1-thiol

C10H20S — CID 134985986

IUPAC2-tert-butyl-3,3-dimethylbut-1-ene-1-thiol
SMILESCC(C)(C)C(=CS)C(C)(C)C
InChIInChI=1S/C10H20S/c1-9(2,3)8(7-11)10(4,5)6/h7,11H,1-6H3
InChIKeyGLECCWIJFPUCCX-UHFFFAOYSA-N
MW172.34 g/mol
LogP3.89
Rot. Bonds

About 2-tert-butyl-3,3-dimethylbut-1-ene-1-thiol

2-tert-butyl-3,3-dimethylbut-1-ene-1-thiol (PubChem CID 134985986) has the molecular formula C10H20S and a molecular weight of 172.34 g/mol. Its IUPAC name is 2-tert-butyl-3,3-dimethylbut-1-ene-1-thiol.

Molecular Properties

Compound Name2-tert-butyl-3,3-dimethylbut-1-ene-1-thiol
PubChem CID134985986
Molecular FormulaC10H20S
Molecular Weight172.34 g/mol
Exact Mass172.13
IUPAC Name2-tert-butyl-3,3-dimethylbut-1-ene-1-thiol
SMILESCC(C)(C)C(=CS)C(C)(C)C
InChIInChI=1S/C10H20S/c1-9(2,3)8(7-11)10(4,5)6/h7,11H,1-6H3
InChIKeyGLECCWIJFPUCCX-UHFFFAOYSA-N
XLogP3.89
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.34
LogP ≤ 53.89
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

(Z)-5,5-dimethyl-4-methylidenehex-1-ene-1-thiol
CID 88945697
2,2,3,4-Tetramethylpent-4-ene-1-thiol
CID 123825984
3-Methyl-3-prop-1-en-2-ylhexane-2-thiol
CID 146591722
2,4,4-Trimethylpent-1-ene-1-thiol
CID 153964543
(E)-3,3-diethyl-2,4-dimethylpent-1-ene-1-thiol
CID 155439782
3-Ethenylidene-4,4-dimethylheptane-1-thiol
CID 166875290
2,4,4-Trimethylhept-1-ene-3-thiol
CID 169918859
4,4-Dimethyl-3-methylidenepentane-1-thiol
CID 15046970
4,4-Dimethylhex-5-ene-3-thiol
CID 71384841
2-Tert-butyl-3,3-dimethylbut-1-ene-1,1-dithiol
CID 101425340

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3,3-dimethylbut-1-ene-1-thiol?
The IUPAC name of 2-tert-butyl-3,3-dimethylbut-1-ene-1-thiol (CID 134985986) is 2-tert-butyl-3,3-dimethylbut-1-ene-1-thiol.
What is the SMILES notation for 2-tert-butyl-3,3-dimethylbut-1-ene-1-thiol?
The canonical SMILES for 2-tert-butyl-3,3-dimethylbut-1-ene-1-thiol is CC(C)(C)C(=CS)C(C)(C)C.
What is the InChIKey of 2-tert-butyl-3,3-dimethylbut-1-ene-1-thiol?
The InChIKey is GLECCWIJFPUCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20S/c1-9(2,3)8(7-11)10(4,5)6/h7,11H,1-6H3.
What are the key properties of 2-tert-butyl-3,3-dimethylbut-1-ene-1-thiol?
2-tert-butyl-3,3-dimethylbut-1-ene-1-thiol has a molecular weight of 172.34 g/mol, XLogP of 3.89, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3,3-dimethylbut-1-ene-1-thiol is sourced from PubChem (CID 134985986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).