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

C10H20S2 — CID 101425340

IUPAC2-tert-butyl-3,3-dimethylbut-1-ene-1,1-dithiol
SMILESCC(C)(C)C(=C(S)S)C(C)(C)C
InChIInChI=1S/C10H20S2/c1-9(2,3)7(8(11)12)10(4,5)6/h11-12H,1-6H3
InChIKeyHNLIXRPVIDPPAM-UHFFFAOYSA-N
MW204.40 g/mol
LogP4.15
Rot. Bonds

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

2-tert-butyl-3,3-dimethylbut-1-ene-1,1-dithiol (PubChem CID 101425340) has the molecular formula C10H20S2 and a molecular weight of 204.40 g/mol. Its IUPAC name is 2-tert-butyl-3,3-dimethylbut-1-ene-1,1-dithiol.

Molecular Properties

Compound Name2-tert-butyl-3,3-dimethylbut-1-ene-1,1-dithiol
PubChem CID101425340
Molecular FormulaC10H20S2
Molecular Weight204.40 g/mol
Exact Mass204.10
IUPAC Name2-tert-butyl-3,3-dimethylbut-1-ene-1,1-dithiol
SMILESCC(C)(C)C(=C(S)S)C(C)(C)C
InChIInChI=1S/C10H20S2/c1-9(2,3)7(8(11)12)10(4,5)6/h11-12H,1-6H3
InChIKeyHNLIXRPVIDPPAM-UHFFFAOYSA-N
XLogP4.15
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.40
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3,3-dimethylbut-1-ene-1,1-dithiol?
The IUPAC name of 2-tert-butyl-3,3-dimethylbut-1-ene-1,1-dithiol (CID 101425340) is 2-tert-butyl-3,3-dimethylbut-1-ene-1,1-dithiol.
What is the SMILES notation for 2-tert-butyl-3,3-dimethylbut-1-ene-1,1-dithiol?
The canonical SMILES for 2-tert-butyl-3,3-dimethylbut-1-ene-1,1-dithiol is CC(C)(C)C(=C(S)S)C(C)(C)C.
What is the InChIKey of 2-tert-butyl-3,3-dimethylbut-1-ene-1,1-dithiol?
The InChIKey is HNLIXRPVIDPPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20S2/c1-9(2,3)7(8(11)12)10(4,5)6/h11-12H,1-6H3.
What are the key properties of 2-tert-butyl-3,3-dimethylbut-1-ene-1,1-dithiol?
2-tert-butyl-3,3-dimethylbut-1-ene-1,1-dithiol has a molecular weight of 204.40 g/mol, XLogP of 4.15, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3,3-dimethylbut-1-ene-1,1-dithiol is sourced from PubChem (CID 101425340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).