1-[4-(1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethanethiol

C14H15BO2S — CID 177002608

IUPAC1-[4-(1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethanethiol
SMILESCC(S)c1ccc(B2OCCO2)c2ccccc12
InChIInChI=1S/C14H15BO2S/c1-10(18)11-6-7-14(15-16-8-9-17-15)13-5-3-2-4-12(11)13/h2-7,10,18H,8-9H2,1H3
InChIKeyGVNSWNWHSPBVKH-UHFFFAOYSA-N
MW258.15 g/mol
LogP2.57
Rot. Bonds2

About 1-[4-(1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethanethiol

1-[4-(1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethanethiol (PubChem CID 177002608) has the molecular formula C14H15BO2S and a molecular weight of 258.15 g/mol. Its IUPAC name is 1-[4-(1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethanethiol.

Molecular Properties

Compound Name1-[4-(1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethanethiol
PubChem CID177002608
Molecular FormulaC14H15BO2S
Molecular Weight258.15 g/mol
Exact Mass258.09
IUPAC Name1-[4-(1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethanethiol
SMILESCC(S)c1ccc(B2OCCO2)c2ccccc12
InChIInChI=1S/C14H15BO2S/c1-10(18)11-6-7-14(15-16-8-9-17-15)13-5-3-2-4-12(11)13/h2-7,10,18H,8-9H2,1H3
InChIKeyGVNSWNWHSPBVKH-UHFFFAOYSA-N
XLogP2.57
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.15
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-methyltriphenylen-2-yl)ethanethiol
CID 174283544
2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethanamine
CID 145001752
2-(1,3,2-dioxaborolan-2-yl)-N,N-dimethylaniline
CID 140881676
2-(2-methoxyphenyl)-1,3,2-dioxaborolane
CID 11344322
2-(2-methylnaphthalen-1-yl)-1,3,2-dioxaborolane
CID 11321807
2-[6-(1,3,2-dioxaborolan-2-yl)-3,9-dinaphthalen-1-ylpyren-1-yl]-1,3,2-dioxaborolane
CID 140750878
1-(1-propan-2-ylindol-4-yl)ethanethiol
CID 135200256
2-(4-methylnaphthalen-2-yl)-1,3,2-dioxaborolane
CID 160831518
4-[chloro-(4-methylnaphthalen-1-yl)methyl]-2-methylfuran
CID 114822588
methane;1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylnaphthalene
CID 157266491
2-(8-methylnaphthalen-1-yl)-1,3,2-dioxaborolane
CID 172750992
2-[4-(bromomethyl)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 56776826

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethanethiol?
The IUPAC name of 1-[4-(1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethanethiol (CID 177002608) is 1-[4-(1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethanethiol.
What is the SMILES notation for 1-[4-(1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethanethiol?
The canonical SMILES for 1-[4-(1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethanethiol is CC(S)c1ccc(B2OCCO2)c2ccccc12.
What is the InChIKey of 1-[4-(1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethanethiol?
The InChIKey is GVNSWNWHSPBVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BO2S/c1-10(18)11-6-7-14(15-16-8-9-17-15)13-5-3-2-4-12(11)13/h2-7,10,18H,8-9H2,1H3.
What are the key properties of 1-[4-(1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethanethiol?
1-[4-(1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethanethiol has a molecular weight of 258.15 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethanethiol is sourced from PubChem (CID 177002608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).