1-(2-chloroethyl)-4-(2-phenylsulfanylethyl)-1,4-diazepane

C15H23ClN2S — CID 79223203

IUPAC1-(2-chloroethyl)-4-(2-phenylsulfanylethyl)-1,4-diazepane
SMILESClCCN1CCCN(CCSc2ccccc2)CC1
InChIInChI=1S/C15H23ClN2S/c16-7-10-17-8-4-9-18(12-11-17)13-14-19-15-5-2-1-3-6-15/h1-3,5-6H,4,7-14H2
InChIKeyBAKFHJZAPRGLDK-UHFFFAOYSA-N
MW298.88 g/mol
LogP3.03
Rot. Bonds6

About 1-(2-chloroethyl)-4-(2-phenylsulfanylethyl)-1,4-diazepane

1-(2-chloroethyl)-4-(2-phenylsulfanylethyl)-1,4-diazepane (PubChem CID 79223203) has the molecular formula C15H23ClN2S and a molecular weight of 298.88 g/mol. Its IUPAC name is 1-(2-chloroethyl)-4-(2-phenylsulfanylethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(2-chloroethyl)-4-(2-phenylsulfanylethyl)-1,4-diazepane
PubChem CID79223203
Molecular FormulaC15H23ClN2S
Molecular Weight298.88 g/mol
Exact Mass298.13
IUPAC Name1-(2-chloroethyl)-4-(2-phenylsulfanylethyl)-1,4-diazepane
SMILESClCCN1CCCN(CCSc2ccccc2)CC1
InChIInChI=1S/C15H23ClN2S/c16-7-10-17-8-4-9-18(12-11-17)13-14-19-15-5-2-1-3-6-15/h1-3,5-6H,4,7-14H2
InChIKeyBAKFHJZAPRGLDK-UHFFFAOYSA-N
XLogP3.03
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.88
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-phenylsulfanylethyl)piperidine;hydrochloride
CID 21317512
1-(2-chloroethyl)-4-(2-phenoxyethyl)-1,4-diazepane
CID 63387533
1-(2-phenylsulfanylethyl)-4-(2,2,2-trifluoroethyl)piperazine
CID 112731207
1-(2-methylpropyl)-4-(2-phenylsulfanylethyl)piperazine
CID 112731206
1-(6-phenylsulfanylhexyl)pyrrolidine
CID 11857934
1-(3-phenylsulfanylpropyl)piperidine;hydrochloride
CID 3038686
4,4-dimethyl-1-(2-phenylsulfanylethyl)piperidine
CID 18723211
1-(2-phenylsulfanylethyl)pyrrolidine-3,4-diol
CID 106672594
3-methyl-1-(2-phenylsulfanylethyl)piperidine-3-carboxylic acid
CID 79228539
2-(2-phenylsulfanylethyl)-3,4-dihydro-1H-isoquinoline
CID 901226
3-ethyl-1-(2-phenylsulfanylethyl)piperidine
CID 78993201
3-methyl-1-(2-phenylsulfanylethyl)-1,4-diazepane
CID 79223382

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-4-(2-phenylsulfanylethyl)-1,4-diazepane?
The IUPAC name of 1-(2-chloroethyl)-4-(2-phenylsulfanylethyl)-1,4-diazepane (CID 79223203) is 1-(2-chloroethyl)-4-(2-phenylsulfanylethyl)-1,4-diazepane.
What is the SMILES notation for 1-(2-chloroethyl)-4-(2-phenylsulfanylethyl)-1,4-diazepane?
The canonical SMILES for 1-(2-chloroethyl)-4-(2-phenylsulfanylethyl)-1,4-diazepane is ClCCN1CCCN(CCSc2ccccc2)CC1.
What is the InChIKey of 1-(2-chloroethyl)-4-(2-phenylsulfanylethyl)-1,4-diazepane?
The InChIKey is BAKFHJZAPRGLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2S/c16-7-10-17-8-4-9-18(12-11-17)13-14-19-15-5-2-1-3-6-15/h1-3,5-6H,4,7-14H2.
What are the key properties of 1-(2-chloroethyl)-4-(2-phenylsulfanylethyl)-1,4-diazepane?
1-(2-chloroethyl)-4-(2-phenylsulfanylethyl)-1,4-diazepane has a molecular weight of 298.88 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-4-(2-phenylsulfanylethyl)-1,4-diazepane is sourced from PubChem (CID 79223203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).