3-butan-2-yl-5-methylhept-6-yne-1-thiol

C12H22S — CID 166717226

IUPAC3-butan-2-yl-5-methylhept-6-yne-1-thiol
SMILESC#CC(C)CC(CCS)C(C)CC
InChIInChI=1S/C12H22S/c1-5-10(3)9-12(7-8-13)11(4)6-2/h1,10-13H,6-9H2,2-4H3
InChIKeyRSNYGYGWRVUHDW-UHFFFAOYSA-N
MW198.37 g/mol
LogP3.63
Rot. Bonds6

About 3-butan-2-yl-5-methylhept-6-yne-1-thiol

3-butan-2-yl-5-methylhept-6-yne-1-thiol (PubChem CID 166717226) has the molecular formula C12H22S and a molecular weight of 198.37 g/mol. Its IUPAC name is 3-butan-2-yl-5-methylhept-6-yne-1-thiol.

Molecular Properties

Compound Name3-butan-2-yl-5-methylhept-6-yne-1-thiol
PubChem CID166717226
Molecular FormulaC12H22S
Molecular Weight198.37 g/mol
Exact Mass198.14
IUPAC Name3-butan-2-yl-5-methylhept-6-yne-1-thiol
SMILESC#CC(C)CC(CCS)C(C)CC
InChIInChI=1S/C12H22S/c1-5-10(3)9-12(7-8-13)11(4)6-2/h1,10-13H,6-9H2,2-4H3
InChIKeyRSNYGYGWRVUHDW-UHFFFAOYSA-N
XLogP3.63
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.37
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-5-methylhept-6-yne-1-thiol?
The IUPAC name of 3-butan-2-yl-5-methylhept-6-yne-1-thiol (CID 166717226) is 3-butan-2-yl-5-methylhept-6-yne-1-thiol.
What is the SMILES notation for 3-butan-2-yl-5-methylhept-6-yne-1-thiol?
The canonical SMILES for 3-butan-2-yl-5-methylhept-6-yne-1-thiol is C#CC(C)CC(CCS)C(C)CC.
What is the InChIKey of 3-butan-2-yl-5-methylhept-6-yne-1-thiol?
The InChIKey is RSNYGYGWRVUHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22S/c1-5-10(3)9-12(7-8-13)11(4)6-2/h1,10-13H,6-9H2,2-4H3.
What are the key properties of 3-butan-2-yl-5-methylhept-6-yne-1-thiol?
3-butan-2-yl-5-methylhept-6-yne-1-thiol has a molecular weight of 198.37 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-5-methylhept-6-yne-1-thiol is sourced from PubChem (CID 166717226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).