(Z,4S)-4-(4,4-dimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)pent-2-ene-2-thiol

C12H23BO2S — CID 163796333

IUPAC(Z,4S)-4-(4,4-dimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)pent-2-ene-2-thiol
SMILESC/C(S)=C/[C@H](C)B1OC(C(C)C)C(C)(C)O1
InChIInChI=1S/C12H23BO2S/c1-8(2)11-12(5,6)15-13(14-11)9(3)7-10(4)16/h7-9,11,16H,1-6H3/b10-7-/t9-,11?/m0/s1
InChIKeyNBCLRWCNMBVXRI-FRRDIBPTSA-N
MW242.19 g/mol
LogP3.55
Rot. Bonds3

About (Z,4S)-4-(4,4-dimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)pent-2-ene-2-thiol

(Z,4S)-4-(4,4-dimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)pent-2-ene-2-thiol (PubChem CID 163796333) has the molecular formula C12H23BO2S and a molecular weight of 242.19 g/mol. Its IUPAC name is (Z,4S)-4-(4,4-dimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)pent-2-ene-2-thiol.

Molecular Properties

Compound Name(Z,4S)-4-(4,4-dimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)pent-2-ene-2-thiol
PubChem CID163796333
Molecular FormulaC12H23BO2S
Molecular Weight242.19 g/mol
Exact Mass242.15
IUPAC Name(Z,4S)-4-(4,4-dimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)pent-2-ene-2-thiol
SMILESC/C(S)=C/[C@H](C)B1OC(C(C)C)C(C)(C)O1
InChIInChI=1S/C12H23BO2S/c1-8(2)11-12(5,6)15-13(14-11)9(3)7-10(4)16/h7-9,11,16H,1-6H3/b10-7-/t9-,11?/m0/s1
InChIKeyNBCLRWCNMBVXRI-FRRDIBPTSA-N
XLogP3.55
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.19
LogP ≤ 53.55
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-(3,3-dimethyloxiran-2-yl)ethanol
CID 10920486
(2S)-1-[(2S)-3,3-dimethyloxiran-2-yl]propan-2-ol
CID 102348877
1-(3,3-dimethyloxiran-2-yl)-4,4-dimethylpent-2-en-1-ol
CID 91602244
2-[(2S)-but-3-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 74787913
2-[(E)-1-ethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enoxy]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 162408317
2-methyl-2,3-di(propan-2-yl)oxirane
CID 18716113
4,4,5,5-tetramethyl-2-[(Z)-pent-3-en-2-yl]-1,3,2-dioxaborolane
CID 57416198
2,2-dimethyl-4-propan-2-yloxolan-3-ol
CID 126985762
1-(3,3-dimethyloxiran-2-yl)-2-methylidenebut-3-en-1-ol
CID 134993047
[(2R,3R,4S,5S)-4-chloro-4-ethenyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-yl] acetate
CID 176612957
1-(5,5-dimethyl-4-propan-2-yl-1,3-dioxan-2-yl)ethanone
CID 56620797
2-(1-chloroethyl)-2-methyloxirane
CID 15212719

Frequently Asked Questions

What is the IUPAC name of (Z,4S)-4-(4,4-dimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)pent-2-ene-2-thiol?
The IUPAC name of (Z,4S)-4-(4,4-dimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)pent-2-ene-2-thiol (CID 163796333) is (Z,4S)-4-(4,4-dimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)pent-2-ene-2-thiol.
What is the SMILES notation for (Z,4S)-4-(4,4-dimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)pent-2-ene-2-thiol?
The canonical SMILES for (Z,4S)-4-(4,4-dimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)pent-2-ene-2-thiol is C/C(S)=C/[C@H](C)B1OC(C(C)C)C(C)(C)O1.
What is the InChIKey of (Z,4S)-4-(4,4-dimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)pent-2-ene-2-thiol?
The InChIKey is NBCLRWCNMBVXRI-FRRDIBPTSA-N. The full InChI is InChI=1S/C12H23BO2S/c1-8(2)11-12(5,6)15-13(14-11)9(3)7-10(4)16/h7-9,11,16H,1-6H3/b10-7-/t9-,11?/m0/s1.
What are the key properties of (Z,4S)-4-(4,4-dimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)pent-2-ene-2-thiol?
(Z,4S)-4-(4,4-dimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)pent-2-ene-2-thiol has a molecular weight of 242.19 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4S)-4-(4,4-dimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)pent-2-ene-2-thiol is sourced from PubChem (CID 163796333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).