1-(1,1-dioxothian-2-yl)but-3-yn-1-ol

C9H14O3S — CID 115840028

IUPAC1-(1,1-dioxothian-2-yl)but-3-yn-1-ol
SMILESC#CCC(O)C1CCCCS1(=O)=O
InChIInChI=1S/C9H14O3S/c1-2-5-8(10)9-6-3-4-7-13(9,11)12/h1,8-10H,3-7H2
InChIKeyZZQVVAZCKVMADY-UHFFFAOYSA-N
MW202.27 g/mol
LogP0.34
Rot. Bonds2

About 1-(1,1-dioxothian-2-yl)but-3-yn-1-ol

1-(1,1-dioxothian-2-yl)but-3-yn-1-ol (PubChem CID 115840028) has the molecular formula C9H14O3S and a molecular weight of 202.27 g/mol. Its IUPAC name is 1-(1,1-dioxothian-2-yl)but-3-yn-1-ol.

Molecular Properties

Compound Name1-(1,1-dioxothian-2-yl)but-3-yn-1-ol
PubChem CID115840028
Molecular FormulaC9H14O3S
Molecular Weight202.27 g/mol
Exact Mass202.07
IUPAC Name1-(1,1-dioxothian-2-yl)but-3-yn-1-ol
SMILESC#CCC(O)C1CCCCS1(=O)=O
InChIInChI=1S/C9H14O3S/c1-2-5-8(10)9-6-3-4-7-13(9,11)12/h1,8-10H,3-7H2
InChIKeyZZQVVAZCKVMADY-UHFFFAOYSA-N
XLogP0.34
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.27
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Methylsulfonyl-1-(thian-2-yl)propan-1-ol
CID 80621636
4-Methylsulfonyl-1-(thian-2-yl)butan-1-ol
CID 80621749
1-(Thian-2-yl)pent-4-yn-1-ol
CID 80621878
4-Ethylsulfonyl-1-(thian-2-yl)butan-1-ol
CID 80622681
1-(Thian-2-yl)but-3-yn-1-ol
CID 80623155
1-(1,1-Dioxothian-2-yl)ethanol
CID 84065321
1-(1,1-Dioxothian-2-yl)propan-1-ol
CID 84066296
1-(Thian-2-yl)hex-5-yn-1-ol
CID 104091276
1-(Thian-2-yl)prop-2-yn-1-ol
CID 105106213
1-(1,1-Dioxothian-2-yl)pent-3-yn-1-ol
CID 115779820
1-(1,1-Dioxothian-2-yl)butan-1-ol
CID 115780865
1-(1,1-Dioxothian-2-yl)decan-1-ol
CID 115782853

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-2-yl)but-3-yn-1-ol?
The IUPAC name of 1-(1,1-dioxothian-2-yl)but-3-yn-1-ol (CID 115840028) is 1-(1,1-dioxothian-2-yl)but-3-yn-1-ol.
What is the SMILES notation for 1-(1,1-dioxothian-2-yl)but-3-yn-1-ol?
The canonical SMILES for 1-(1,1-dioxothian-2-yl)but-3-yn-1-ol is C#CCC(O)C1CCCCS1(=O)=O.
What is the InChIKey of 1-(1,1-dioxothian-2-yl)but-3-yn-1-ol?
The InChIKey is ZZQVVAZCKVMADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3S/c1-2-5-8(10)9-6-3-4-7-13(9,11)12/h1,8-10H,3-7H2.
What are the key properties of 1-(1,1-dioxothian-2-yl)but-3-yn-1-ol?
1-(1,1-dioxothian-2-yl)but-3-yn-1-ol has a molecular weight of 202.27 g/mol, XLogP of 0.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothian-2-yl)but-3-yn-1-ol is sourced from PubChem (CID 115840028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).