CID 175713115

C10H12Cl2N2NaO2S — CID 175713115

IUPAC—
SMILESCC(C)(C)OC(=O)Nc1cc(=S)c(Cl)c(Cl)[nH]1.[Na]
InChIInChI=1S/C10H12Cl2N2O2S.Na/c1-10(2,3)16-9(15)14-6-4-5(17)7(11)8(12)13-6;/h4H,1-3H3,(H2,13,14,15,17);
InChIKeyHGVUPQHUSLKXGF-UHFFFAOYSA-N
MW318.18 g/mol
LogP4.02
Rot. Bonds1

About CID 175713115

CID 175713115 (PubChem CID 175713115) has the molecular formula C10H12Cl2N2NaO2S and a molecular weight of 318.18 g/mol.

Molecular Properties

Compound NameCID 175713115
PubChem CID175713115
Molecular FormulaC10H12Cl2N2NaO2S
Molecular Weight318.18 g/mol
Exact Mass316.99
IUPAC Name—
SMILESCC(C)(C)OC(=O)Nc1cc(=S)c(Cl)c(Cl)[nH]1.[Na]
InChIInChI=1S/C10H12Cl2N2O2S.Na/c1-10(2,3)16-9(15)14-6-4-5(17)7(11)8(12)13-6;/h4H,1-3H3,(H2,13,14,15,17);
InChIKeyHGVUPQHUSLKXGF-UHFFFAOYSA-N
XLogP4.02
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.18
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl N-(5-chloro-2-oxo-1H-pyridin-3-yl)carbamate
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tert-butyl N-(2,5-dichlorophenyl)carbamate
CID 4935502
tert-butyl N-[5-chloro-2-(hydroxymethyl)phenyl]carbamate
CID 117236586
tert-butyl N-(2-chloro-4-hydroxyphenyl)carbamate
CID 54121498
tert-butyl N-(5-chloro-2,4-difluorophenyl)carbamate
CID 131118705
tert-butyl N-(2,3-dichloro-4-fluorophenyl)carbamate
CID 68582591
tert-butyl N-(1,2-dihydroazet-3-yl)carbamate
CID 68933246
tert-butyl N-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 123753749
tert-butyl N-[6-chloro-4-(hydroxymethyl)-3-pyridinyl]carbamate
CID 131744150
tert-butyl N-(5-bromo-6-chloro-3-hydroxy-2-pyridinyl)carbamate
CID 71743183

Frequently Asked Questions

What is the IUPAC name of CID 175713115?
The IUPAC name of CID 175713115 (CID 175713115) is not available.
What is the SMILES notation for CID 175713115?
The canonical SMILES for CID 175713115 is CC(C)(C)OC(=O)Nc1cc(=S)c(Cl)c(Cl)[nH]1.[Na].
What is the InChIKey of CID 175713115?
The InChIKey is HGVUPQHUSLKXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl2N2O2S.Na/c1-10(2,3)16-9(15)14-6-4-5(17)7(11)8(12)13-6;/h4H,1-3H3,(H2,13,14,15,17);.
What are the key properties of CID 175713115?
CID 175713115 has a molecular weight of 318.18 g/mol, XLogP of 4.02, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175713115 is sourced from PubChem (CID 175713115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).