4-sulfanyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,2-diol

C16H25BO4S — CID 171875129

IUPAC4-sulfanyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,2-diol
SMILESCC1(C)OB(c2ccc(C(O)C(O)CCS)cc2)OC1(C)C
InChIInChI=1S/C16H25BO4S/c1-15(2)16(3,4)21-17(20-15)12-7-5-11(6-8-12)14(19)13(18)9-10-22/h5-8,13-14,18-19,22H,9-10H2,1-4H3
InChIKeyMZIXGJGFAHOBQJ-UHFFFAOYSA-N
MW324.25 g/mol
LogP1.70
Rot. Bonds5

About 4-sulfanyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,2-diol

4-sulfanyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,2-diol (PubChem CID 171875129) has the molecular formula C16H25BO4S and a molecular weight of 324.25 g/mol. Its IUPAC name is 4-sulfanyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,2-diol.

Molecular Properties

Compound Name4-sulfanyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,2-diol
PubChem CID171875129
Molecular FormulaC16H25BO4S
Molecular Weight324.25 g/mol
Exact Mass324.16
IUPAC Name4-sulfanyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,2-diol
SMILESCC1(C)OB(c2ccc(C(O)C(O)CCS)cc2)OC1(C)C
InChIInChI=1S/C16H25BO4S/c1-15(2)16(3,4)21-17(20-15)12-7-5-11(6-8-12)14(19)13(18)9-10-22/h5-8,13-14,18-19,22H,9-10H2,1-4H3
InChIKeyMZIXGJGFAHOBQJ-UHFFFAOYSA-N
XLogP1.70
TPSA58.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.25
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

(1S)-2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol
CID 99773336
2,3-dihydroxy-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide
CID 171869200
2-[4-[bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 175003958
2-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol
CID 154713313
1-(4-methoxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171873723
4-amino-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,2-diol
CID 171882295
1-(4-propylphenyl)-4-sulfanylbutane-1,2-diol
CID 171873926
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]carbamate
CID 171887670
1-(4-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874192
2-[4-(1-isocyanoethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123638678
1,4-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,4-dione
CID 59616952
1-(4-amino-3-methylphenyl)-4-sulfanylbutane-1,2-diol
CID 171873815

Frequently Asked Questions

What is the IUPAC name of 4-sulfanyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,2-diol?
The IUPAC name of 4-sulfanyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,2-diol (CID 171875129) is 4-sulfanyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,2-diol.
What is the SMILES notation for 4-sulfanyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,2-diol?
The canonical SMILES for 4-sulfanyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,2-diol is CC1(C)OB(c2ccc(C(O)C(O)CCS)cc2)OC1(C)C.
What is the InChIKey of 4-sulfanyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,2-diol?
The InChIKey is MZIXGJGFAHOBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BO4S/c1-15(2)16(3,4)21-17(20-15)12-7-5-11(6-8-12)14(19)13(18)9-10-22/h5-8,13-14,18-19,22H,9-10H2,1-4H3.
What are the key properties of 4-sulfanyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,2-diol?
4-sulfanyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,2-diol has a molecular weight of 324.25 g/mol, XLogP of 1.70, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfanyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,2-diol is sourced from PubChem (CID 171875129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).