2-[[chloromethyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]-3-methylbutan-1-ol

C13H20ClNO2S — CID 134846178

IUPAC2-[[chloromethyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]-3-methylbutan-1-ol
SMILESCc1ccc([S@](=O)(CCl)=NC(CO)C(C)C)cc1
InChIInChI=1S/C13H20ClNO2S/c1-10(2)13(8-16)15-18(17,9-14)12-6-4-11(3)5-7-12/h4-7,10,13,16H,8-9H2,1-3H3/t13?,18-/m1/s1
InChIKeyCDLPWJDUAHDBNU-PQJIZZRHSA-N
MW289.83 g/mol
LogP3.04
Rot. Bonds5

About 2-[[chloromethyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]-3-methylbutan-1-ol

2-[[chloromethyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]-3-methylbutan-1-ol (PubChem CID 134846178) has the molecular formula C13H20ClNO2S and a molecular weight of 289.83 g/mol. Its IUPAC name is 2-[[chloromethyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name2-[[chloromethyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]-3-methylbutan-1-ol
PubChem CID134846178
Molecular FormulaC13H20ClNO2S
Molecular Weight289.83 g/mol
Exact Mass289.09
IUPAC Name2-[[chloromethyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]-3-methylbutan-1-ol
SMILESCc1ccc([S@](=O)(CCl)=NC(CO)C(C)C)cc1
InChIInChI=1S/C13H20ClNO2S/c1-10(2)13(8-16)15-18(17,9-14)12-6-4-11(3)5-7-12/h4-7,10,13,16H,8-9H2,1-3H3/t13?,18-/m1/s1
InChIKeyCDLPWJDUAHDBNU-PQJIZZRHSA-N
XLogP3.04
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.83
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-Hydroxymethyl-2-methylsulfanyl-ethyl)-4-methyl-benzenesulfonamide
CID 4681731
(2S)-3-methyl-2-(p-tolylsulfonylamino)butanol
CID 10106521
N-(1-hydroxy-3-methylbutan-2-yl)-4-methylbenzenesulfonamide
CID 3396713
3-Methyl-2-[[methyl-oxo-[4-(trifluoromethyl)phenyl]-lambda6-sulfanylidene]amino]butan-1-ol
CID 22298438
(2R)-3-methyl-2-[[methyl-oxo-[4-(trifluoromethyl)phenyl]-lambda6-sulfanylidene]amino]butan-1-ol
CID 25039491
3-(4-Methylphenyl)-5-propan-2-yl-1-oxa-3lambda6-thia-4-azacyclohex-3-ene 3-oxide
CID 134845601
(3S)-3-(4-methylphenyl)-5-propan-2-yl-1-oxa-3lambda6-thia-4-azacyclohex-3-ene 3-oxide
CID 134845999
(5S)-3-(4-methylphenyl)-5-propan-2-yl-1-oxa-3lambda6-thia-4-azacyclohex-3-ene 3-oxide
CID 134846297
3-Methyl-2-[[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]amino]butan-1-ol
CID 134860850
(2R)-3-methyl-2-[[methyl-oxo-[4-(trifluoromethyl)phenyl]-lambda6-sulfanylidene]amino]butan-1-ol
CID 641998
(2R)-3-methyl-2-[[methyl-oxo-[4-(trifluoromethyl)phenyl]-lambda6-sulfanylidene]amino]butan-1-ol
CID 25048214
N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-methylbenzenesulfonamide
CID 9992625

Frequently Asked Questions

What is the IUPAC name of 2-[[chloromethyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]-3-methylbutan-1-ol?
The IUPAC name of 2-[[chloromethyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]-3-methylbutan-1-ol (CID 134846178) is 2-[[chloromethyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]-3-methylbutan-1-ol.
What is the SMILES notation for 2-[[chloromethyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]-3-methylbutan-1-ol?
The canonical SMILES for 2-[[chloromethyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]-3-methylbutan-1-ol is Cc1ccc([S@](=O)(CCl)=NC(CO)C(C)C)cc1.
What is the InChIKey of 2-[[chloromethyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]-3-methylbutan-1-ol?
The InChIKey is CDLPWJDUAHDBNU-PQJIZZRHSA-N. The full InChI is InChI=1S/C13H20ClNO2S/c1-10(2)13(8-16)15-18(17,9-14)12-6-4-11(3)5-7-12/h4-7,10,13,16H,8-9H2,1-3H3/t13?,18-/m1/s1.
What are the key properties of 2-[[chloromethyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]-3-methylbutan-1-ol?
2-[[chloromethyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]-3-methylbutan-1-ol has a molecular weight of 289.83 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[chloromethyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 134846178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).