3-ethynyl-4,4-dimethylthian-3-ol

C9H14OS — CID 79955720

IUPAC3-ethynyl-4,4-dimethylthian-3-ol
SMILESC#CC1(O)CSCCC1(C)C
InChIInChI=1S/C9H14OS/c1-4-9(10)7-11-6-5-8(9,2)3/h1,10H,5-7H2,2-3H3
InChIKeyJSEBRSRIOIATOV-UHFFFAOYSA-N
MW170.28 g/mol
LogP1.51
Rot. Bonds

About 3-ethynyl-4,4-dimethylthian-3-ol

3-ethynyl-4,4-dimethylthian-3-ol (PubChem CID 79955720) has the molecular formula C9H14OS and a molecular weight of 170.28 g/mol. Its IUPAC name is 3-ethynyl-4,4-dimethylthian-3-ol.

Molecular Properties

Compound Name3-ethynyl-4,4-dimethylthian-3-ol
PubChem CID79955720
Molecular FormulaC9H14OS
Molecular Weight170.28 g/mol
Exact Mass170.08
IUPAC Name3-ethynyl-4,4-dimethylthian-3-ol
SMILESC#CC1(O)CSCCC1(C)C
InChIInChI=1S/C9H14OS/c1-4-9(10)7-11-6-5-8(9,2)3/h1,10H,5-7H2,2-3H3
InChIKeyJSEBRSRIOIATOV-UHFFFAOYSA-N
XLogP1.51
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,4-dimethyl-3-(prop-2-ynylamino)thiane-3-carboxylic acid
CID 79948576
3-cyclopentyl-4,4-dimethylthian-3-ol
CID 79955805
2-(3-hydroxy-4,4-dimethylthian-3-yl)acetic acid
CID 79955999
4-(aminomethyl)-3,3-dimethylthian-4-ol
CID 83906129
3-(4-ethylphenyl)-4,4-dimethylthian-3-ol
CID 79956070
2-(4-hydroxy-3,3-dimethylthian-4-yl)acetic acid
CID 83908673
3-[(4-bromophenyl)methyl]-4,4-dimethylthian-3-ol
CID 79955085
3-(3-ethylcyclohexyl)-4,4-dimethylthian-3-ol
CID 79956343
cis-(1R,3R)-1-ethynyl-2,2,3-trimethylcyclopentan-1-ol
CID 134856059
3-(4-ethoxyphenyl)-4,4-dimethylthian-3-ol
CID 79955357
3-methoxy-4,4-dimethylthiane-3-carboxylic acid
CID 116769535
4,4-dimethyl-3-[(4-methylphenyl)methyl]thian-3-ol
CID 79955181

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-4,4-dimethylthian-3-ol?
The IUPAC name of 3-ethynyl-4,4-dimethylthian-3-ol (CID 79955720) is 3-ethynyl-4,4-dimethylthian-3-ol.
What is the SMILES notation for 3-ethynyl-4,4-dimethylthian-3-ol?
The canonical SMILES for 3-ethynyl-4,4-dimethylthian-3-ol is C#CC1(O)CSCCC1(C)C.
What is the InChIKey of 3-ethynyl-4,4-dimethylthian-3-ol?
The InChIKey is JSEBRSRIOIATOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14OS/c1-4-9(10)7-11-6-5-8(9,2)3/h1,10H,5-7H2,2-3H3.
What are the key properties of 3-ethynyl-4,4-dimethylthian-3-ol?
3-ethynyl-4,4-dimethylthian-3-ol has a molecular weight of 170.28 g/mol, XLogP of 1.51, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-4,4-dimethylthian-3-ol is sourced from PubChem (CID 79955720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).