4-(2-phenylethyl)-1-sulfanylazepane

C14H21NS — CID 123467007

IUPAC4-(2-phenylethyl)-1-sulfanylazepane
SMILESSN1CCCC(CCc2ccccc2)CC1
InChIInChI=1S/C14H21NS/c16-15-11-4-7-14(10-12-15)9-8-13-5-2-1-3-6-13/h1-3,5-6,14,16H,4,7-12H2
InChIKeyGDYOUVJDXNRYPK-UHFFFAOYSA-N
MW235.40 g/mol
LogP3.57
Rot. Bonds3

About 4-(2-phenylethyl)-1-sulfanylazepane

4-(2-phenylethyl)-1-sulfanylazepane (PubChem CID 123467007) has the molecular formula C14H21NS and a molecular weight of 235.40 g/mol. Its IUPAC name is 4-(2-phenylethyl)-1-sulfanylazepane.

Molecular Properties

Compound Name4-(2-phenylethyl)-1-sulfanylazepane
PubChem CID123467007
Molecular FormulaC14H21NS
Molecular Weight235.40 g/mol
Exact Mass235.14
IUPAC Name4-(2-phenylethyl)-1-sulfanylazepane
SMILESSN1CCCC(CCc2ccccc2)CC1
InChIInChI=1S/C14H21NS/c16-15-11-4-7-14(10-12-15)9-8-13-5-2-1-3-6-13/h1-3,5-6,14,16H,4,7-12H2
InChIKeyGDYOUVJDXNRYPK-UHFFFAOYSA-N
XLogP3.57
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.40
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylethyl)-1-sulfanylazepane?
The IUPAC name of 4-(2-phenylethyl)-1-sulfanylazepane (CID 123467007) is 4-(2-phenylethyl)-1-sulfanylazepane.
What is the SMILES notation for 4-(2-phenylethyl)-1-sulfanylazepane?
The canonical SMILES for 4-(2-phenylethyl)-1-sulfanylazepane is SN1CCCC(CCc2ccccc2)CC1.
What is the InChIKey of 4-(2-phenylethyl)-1-sulfanylazepane?
The InChIKey is GDYOUVJDXNRYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NS/c16-15-11-4-7-14(10-12-15)9-8-13-5-2-1-3-6-13/h1-3,5-6,14,16H,4,7-12H2.
What are the key properties of 4-(2-phenylethyl)-1-sulfanylazepane?
4-(2-phenylethyl)-1-sulfanylazepane has a molecular weight of 235.40 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylethyl)-1-sulfanylazepane is sourced from PubChem (CID 123467007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).