5-ethylsulfanyl-2,2-dimethylhex-3-yne

C10H18S — CID 102373655

IUPAC5-ethylsulfanyl-2,2-dimethylhex-3-yne
SMILESCCSC(C)C#CC(C)(C)C
InChIInChI=1S/C10H18S/c1-6-11-9(2)7-8-10(3,4)5/h9H,6H2,1-5H3
InChIKeyKRLLBRAGBSOCFQ-UHFFFAOYSA-N
MW170.32 g/mol
LogP3.18
Rot. Bonds2

About 5-ethylsulfanyl-2,2-dimethylhex-3-yne

5-ethylsulfanyl-2,2-dimethylhex-3-yne (PubChem CID 102373655) has the molecular formula C10H18S and a molecular weight of 170.32 g/mol. Its IUPAC name is 5-ethylsulfanyl-2,2-dimethylhex-3-yne.

Molecular Properties

Compound Name5-ethylsulfanyl-2,2-dimethylhex-3-yne
PubChem CID102373655
Molecular FormulaC10H18S
Molecular Weight170.32 g/mol
Exact Mass170.11
IUPAC Name5-ethylsulfanyl-2,2-dimethylhex-3-yne
SMILESCCSC(C)C#CC(C)(C)C
InChIInChI=1S/C10H18S/c1-6-11-9(2)7-8-10(3,4)5/h9H,6H2,1-5H3
InChIKeyKRLLBRAGBSOCFQ-UHFFFAOYSA-N
XLogP3.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.32
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-5,5-dimethylhex-3-yn-1-ol
CID 58790036
7-methoxy-2,2,5-trimethylhept-3-yne
CID 170609119
2,2,5,8-tetramethylnon-3-yne
CID 170609135
1-ethylsulfanylpropane-1,2-diol
CID 87617073
2,5-dimethylhex-3-yn-2-ol;4-methylpent-2-yn-1-ol
CID 157228272
bis(ethylsulfanyl)methanol
CID 175288915
3,6,6-trimethylhept-4-yn-3-ol
CID 59856304
CID 156865168
CID 156865168
2-ethylsulfanylbutane
CID 521270
[(5S,6R)-9,9-dimethyl-6-(trifluoromethyl)dec-7-yn-5-yl] acetate
CID 10637388
7,7-dimethyloct-5-yn-3-ol
CID 12794181
3-ethyl-2,6-dimethylhept-4-yn-3-ol
CID 88969686

Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfanyl-2,2-dimethylhex-3-yne?
The IUPAC name of 5-ethylsulfanyl-2,2-dimethylhex-3-yne (CID 102373655) is 5-ethylsulfanyl-2,2-dimethylhex-3-yne.
What is the SMILES notation for 5-ethylsulfanyl-2,2-dimethylhex-3-yne?
The canonical SMILES for 5-ethylsulfanyl-2,2-dimethylhex-3-yne is CCSC(C)C#CC(C)(C)C.
What is the InChIKey of 5-ethylsulfanyl-2,2-dimethylhex-3-yne?
The InChIKey is KRLLBRAGBSOCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18S/c1-6-11-9(2)7-8-10(3,4)5/h9H,6H2,1-5H3.
What are the key properties of 5-ethylsulfanyl-2,2-dimethylhex-3-yne?
5-ethylsulfanyl-2,2-dimethylhex-3-yne has a molecular weight of 170.32 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfanyl-2,2-dimethylhex-3-yne is sourced from PubChem (CID 102373655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).