2-hydroxyethyl N-(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamodithioate

C10H11BClNO3S2 — CID 147004257

IUPAC2-hydroxyethyl N-(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamodithioate
SMILESOCCSC(=S)Nc1ccc2c(c1Cl)B(O)OC2
InChIInChI=1S/C10H11BClNO3S2/c12-9-7(13-10(17)18-4-3-14)2-1-6-5-16-11(15)8(6)9/h1-2,14-15H,3-5H2,(H,13,17)
InChIKeyASQCTTXAPLXJFT-UHFFFAOYSA-N
MW303.60 g/mol
LogP0.98
Rot. Bonds3

About 2-hydroxyethyl N-(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamodithioate

2-hydroxyethyl N-(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamodithioate (PubChem CID 147004257) has the molecular formula C10H11BClNO3S2 and a molecular weight of 303.60 g/mol. Its IUPAC name is 2-hydroxyethyl N-(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamodithioate.

Molecular Properties

Compound Name2-hydroxyethyl N-(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamodithioate
PubChem CID147004257
Molecular FormulaC10H11BClNO3S2
Molecular Weight303.60 g/mol
Exact Mass303.00
IUPAC Name2-hydroxyethyl N-(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamodithioate
SMILESOCCSC(=S)Nc1ccc2c(c1Cl)B(O)OC2
InChIInChI=1S/C10H11BClNO3S2/c12-9-7(13-10(17)18-4-3-14)2-1-6-5-16-11(15)8(6)9/h1-2,14-15H,3-5H2,(H,13,17)
InChIKeyASQCTTXAPLXJFT-UHFFFAOYSA-N
XLogP0.98
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.60
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate
CID 147035571
1-[(E)-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methylideneamino]-3-methylthiourea
CID 144875128
1-hydroxy-3H-benzo[g][2,1]benzoxaborole
CID 11846118
(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methanol
CID 24966978
2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetaldehyde;methanol
CID 145362809
5,7-dichloro-N-(cyclobutylmethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-amine
CID 142601933
3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)prop-2-en-1-ol
CID 66958494
1-hydroxy-7-(trifluoromethyl)-3H-2,1-benzoxaborol-6-ol
CID 90460836
S-propyl N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamothioate
CID 147711467
1-hydroxy-7,8-dihydro-3H-cyclopenta[g][2,1]benzoxaborol-6-one
CID 129011355
N-[1-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-cyanopropan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide
CID 86304691
O-propyl N-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamothioate
CID 147675055

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl N-(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamodithioate?
The IUPAC name of 2-hydroxyethyl N-(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamodithioate (CID 147004257) is 2-hydroxyethyl N-(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamodithioate.
What is the SMILES notation for 2-hydroxyethyl N-(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamodithioate?
The canonical SMILES for 2-hydroxyethyl N-(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamodithioate is OCCSC(=S)Nc1ccc2c(c1Cl)B(O)OC2.
What is the InChIKey of 2-hydroxyethyl N-(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamodithioate?
The InChIKey is ASQCTTXAPLXJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BClNO3S2/c12-9-7(13-10(17)18-4-3-14)2-1-6-5-16-11(15)8(6)9/h1-2,14-15H,3-5H2,(H,13,17).
What are the key properties of 2-hydroxyethyl N-(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamodithioate?
2-hydroxyethyl N-(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamodithioate has a molecular weight of 303.60 g/mol, XLogP of 0.98, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl N-(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamodithioate is sourced from PubChem (CID 147004257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).