ethane;4-propan-2-ylsulfanylhex-1-yn-3-ol;prop-1-yne

C14H26OS — CID 143703246

IUPACethane;4-propan-2-ylsulfanylhex-1-yn-3-ol;prop-1-yne
SMILESC#CC.C#CC(O)C(CC)SC(C)C.CC
InChIInChI=1S/C9H16OS.C3H4.C2H6/c1-5-8(10)9(6-2)11-7(3)4;1-3-2;1-2/h1,7-10H,6H2,2-4H3;1H,2H3;1-2H3
InChIKeyWBBJXQAQIKLEEY-UHFFFAOYSA-N
MW242.43 g/mol
LogP3.57
Rot. Bonds4

About ethane;4-propan-2-ylsulfanylhex-1-yn-3-ol;prop-1-yne

ethane;4-propan-2-ylsulfanylhex-1-yn-3-ol;prop-1-yne (PubChem CID 143703246) has the molecular formula C14H26OS and a molecular weight of 242.43 g/mol. Its IUPAC name is ethane;4-propan-2-ylsulfanylhex-1-yn-3-ol;prop-1-yne.

Molecular Properties

Compound Nameethane;4-propan-2-ylsulfanylhex-1-yn-3-ol;prop-1-yne
PubChem CID143703246
Molecular FormulaC14H26OS
Molecular Weight242.43 g/mol
Exact Mass242.17
IUPAC Nameethane;4-propan-2-ylsulfanylhex-1-yn-3-ol;prop-1-yne
SMILESC#CC.C#CC(O)C(CC)SC(C)C.CC
InChIInChI=1S/C9H16OS.C3H4.C2H6/c1-5-8(10)9(6-2)11-7(3)4;1-3-2;1-2/h1,7-10H,6H2,2-4H3;1H,2H3;1-2H3
InChIKeyWBBJXQAQIKLEEY-UHFFFAOYSA-N
XLogP3.57
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.43
LogP ≤ 53.57
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-methylhex-1-yn-3-ol
CID 64914374
(4R)-5-ethylhept-1-yn-4-ol
CID 130123346
(2R,3S)-pent-4-yne-1,2,3-triol
CID 131065464
(2R,3S,4R)-3-(ethylamino)hex-5-yne-2,4-diol
CID 141023692
1-(2-methylpropoxy)prop-2-yn-1-ol
CID 89283914
(2S)-2-propan-2-ylsulfanylbutane
CID 92859736
ethane;4-ethylhexan-3-ol
CID 142939598
(2R)-2-propan-2-ylsulfanylbutane
CID 92859735
(3S)-2-methylhex-5-yn-3-ol
CID 11789160
ethane;2-methylpentane;prop-1-yne
CID 143374502
(3S,4R)-4-tert-butylhex-5-yn-3-ol
CID 130610341
1-(ethylamino)prop-2-yn-1-ol
CID 123392756

Frequently Asked Questions

What is the IUPAC name of ethane;4-propan-2-ylsulfanylhex-1-yn-3-ol;prop-1-yne?
The IUPAC name of ethane;4-propan-2-ylsulfanylhex-1-yn-3-ol;prop-1-yne (CID 143703246) is ethane;4-propan-2-ylsulfanylhex-1-yn-3-ol;prop-1-yne.
What is the SMILES notation for ethane;4-propan-2-ylsulfanylhex-1-yn-3-ol;prop-1-yne?
The canonical SMILES for ethane;4-propan-2-ylsulfanylhex-1-yn-3-ol;prop-1-yne is C#CC.C#CC(O)C(CC)SC(C)C.CC.
What is the InChIKey of ethane;4-propan-2-ylsulfanylhex-1-yn-3-ol;prop-1-yne?
The InChIKey is WBBJXQAQIKLEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS.C3H4.C2H6/c1-5-8(10)9(6-2)11-7(3)4;1-3-2;1-2/h1,7-10H,6H2,2-4H3;1H,2H3;1-2H3.
What are the key properties of ethane;4-propan-2-ylsulfanylhex-1-yn-3-ol;prop-1-yne?
ethane;4-propan-2-ylsulfanylhex-1-yn-3-ol;prop-1-yne has a molecular weight of 242.43 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-propan-2-ylsulfanylhex-1-yn-3-ol;prop-1-yne is sourced from PubChem (CID 143703246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).