2,3-dimethyl-2-propan-2-ylbutane-1-thiol

C9H20S — CID 123246833

IUPAC2,3-dimethyl-2-propan-2-ylbutane-1-thiol
SMILESCC(C)C(C)(CS)C(C)C
InChIInChI=1S/C9H20S/c1-7(2)9(5,6-10)8(3)4/h7-8,10H,6H2,1-5H3
InChIKeyVHVVCCDWZXERSZ-UHFFFAOYSA-N
MW160.33 g/mol
LogP3.23
Rot. Bonds3

About 2,3-dimethyl-2-propan-2-ylbutane-1-thiol

2,3-dimethyl-2-propan-2-ylbutane-1-thiol (PubChem CID 123246833) has the molecular formula C9H20S and a molecular weight of 160.33 g/mol. Its IUPAC name is 2,3-dimethyl-2-propan-2-ylbutane-1-thiol.

Molecular Properties

Compound Name2,3-dimethyl-2-propan-2-ylbutane-1-thiol
PubChem CID123246833
Molecular FormulaC9H20S
Molecular Weight160.33 g/mol
Exact Mass160.13
IUPAC Name2,3-dimethyl-2-propan-2-ylbutane-1-thiol
SMILESCC(C)C(C)(CS)C(C)C
InChIInChI=1S/C9H20S/c1-7(2)9(5,6-10)8(3)4/h7-8,10H,6H2,1-5H3
InChIKeyVHVVCCDWZXERSZ-UHFFFAOYSA-N
XLogP3.23
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.33
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-2-propan-2-ylbutane-1-thiol?
The IUPAC name of 2,3-dimethyl-2-propan-2-ylbutane-1-thiol (CID 123246833) is 2,3-dimethyl-2-propan-2-ylbutane-1-thiol.
What is the SMILES notation for 2,3-dimethyl-2-propan-2-ylbutane-1-thiol?
The canonical SMILES for 2,3-dimethyl-2-propan-2-ylbutane-1-thiol is CC(C)C(C)(CS)C(C)C.
What is the InChIKey of 2,3-dimethyl-2-propan-2-ylbutane-1-thiol?
The InChIKey is VHVVCCDWZXERSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20S/c1-7(2)9(5,6-10)8(3)4/h7-8,10H,6H2,1-5H3.
What are the key properties of 2,3-dimethyl-2-propan-2-ylbutane-1-thiol?
2,3-dimethyl-2-propan-2-ylbutane-1-thiol has a molecular weight of 160.33 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-2-propan-2-ylbutane-1-thiol is sourced from PubChem (CID 123246833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).