3,5-dimethyl-4-propan-2-ylhexane-1-thiol

C11H24S — CID 123460007

IUPAC3,5-dimethyl-4-propan-2-ylhexane-1-thiol
SMILESCC(C)C(C(C)C)C(C)CCS
InChIInChI=1S/C11H24S/c1-8(2)11(9(3)4)10(5)6-7-12/h8-12H,6-7H2,1-5H3
InChIKeyJRGJFVGCGOIKBF-UHFFFAOYSA-N
MW188.38 g/mol
LogP3.87
Rot. Bonds5

About 3,5-dimethyl-4-propan-2-ylhexane-1-thiol

3,5-dimethyl-4-propan-2-ylhexane-1-thiol (PubChem CID 123460007) has the molecular formula C11H24S and a molecular weight of 188.38 g/mol. Its IUPAC name is 3,5-dimethyl-4-propan-2-ylhexane-1-thiol.

Molecular Properties

Compound Name3,5-dimethyl-4-propan-2-ylhexane-1-thiol
PubChem CID123460007
Molecular FormulaC11H24S
Molecular Weight188.38 g/mol
Exact Mass188.16
IUPAC Name3,5-dimethyl-4-propan-2-ylhexane-1-thiol
SMILESCC(C)C(C(C)C)C(C)CCS
InChIInChI=1S/C11H24S/c1-8(2)11(9(3)4)10(5)6-7-12/h8-12H,6-7H2,1-5H3
InChIKeyJRGJFVGCGOIKBF-UHFFFAOYSA-N
XLogP3.87
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.38
LogP ≤ 53.87
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

3,4-dimethylpentane-1-thiol
CID 87431399
2,4-dimethyl-3-propan-2-ylheptane
CID 53423714
butane-1,3-dithiol
CID 520119
trimethyl(2-sulfanylethyl)phosphanium chloride
CID 88852671
3-fluorobutane-1-thiol
CID 57270000
2,4,6-trimethyl-3-propan-2-ylheptane
CID 57491411
(6R)-2,6,8-trimethyl-7-propan-2-ylnonan-2-ol
CID 59038713
4-methyl-3-(methylamino)pentane-1-thiol
CID 116831345
2,3-dimethylbutane-1-thiol
CID 19937219
4-methyl-3-propan-2-ylheptan-2-ol
CID 107885963
3-methylsulfanylbutane-1-thiol
CID 173367165
3,5-dimethyl-4-propan-2-ylundecane
CID 123891253

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-propan-2-ylhexane-1-thiol?
The IUPAC name of 3,5-dimethyl-4-propan-2-ylhexane-1-thiol (CID 123460007) is 3,5-dimethyl-4-propan-2-ylhexane-1-thiol.
What is the SMILES notation for 3,5-dimethyl-4-propan-2-ylhexane-1-thiol?
The canonical SMILES for 3,5-dimethyl-4-propan-2-ylhexane-1-thiol is CC(C)C(C(C)C)C(C)CCS.
What is the InChIKey of 3,5-dimethyl-4-propan-2-ylhexane-1-thiol?
The InChIKey is JRGJFVGCGOIKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24S/c1-8(2)11(9(3)4)10(5)6-7-12/h8-12H,6-7H2,1-5H3.
What are the key properties of 3,5-dimethyl-4-propan-2-ylhexane-1-thiol?
3,5-dimethyl-4-propan-2-ylhexane-1-thiol has a molecular weight of 188.38 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-propan-2-ylhexane-1-thiol is sourced from PubChem (CID 123460007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).