(2S)-1-tert-butylsulfinyl-2-[2-(1,3-dioxan-2-yl)ethyl]-2,3,4,7-tetrahydroazepine

C16H29NO3S — CID 102453283

IUPAC(2S)-1-tert-butylsulfinyl-2-[2-(1,3-dioxan-2-yl)ethyl]-2,3,4,7-tetrahydroazepine
SMILESCC(C)(C)S(=O)N1CC=CCC[C@H]1CCC1OCCCO1
InChIInChI=1S/C16H29NO3S/c1-16(2,3)21(18)17-11-6-4-5-8-14(17)9-10-15-19-12-7-13-20-15/h4,6,14-15H,5,7-13H2,1-3H3/t14-,21?/m0/s1
InChIKeyWWQRULAQQIPMSS-YXWRBFHGSA-N
MW315.48 g/mol
LogP3.01
Rot. Bonds4

About (2S)-1-tert-butylsulfinyl-2-[2-(1,3-dioxan-2-yl)ethyl]-2,3,4,7-tetrahydroazepine

(2S)-1-tert-butylsulfinyl-2-[2-(1,3-dioxan-2-yl)ethyl]-2,3,4,7-tetrahydroazepine (PubChem CID 102453283) has the molecular formula C16H29NO3S and a molecular weight of 315.48 g/mol. Its IUPAC name is (2S)-1-tert-butylsulfinyl-2-[2-(1,3-dioxan-2-yl)ethyl]-2,3,4,7-tetrahydroazepine.

Molecular Properties

Compound Name(2S)-1-tert-butylsulfinyl-2-[2-(1,3-dioxan-2-yl)ethyl]-2,3,4,7-tetrahydroazepine
PubChem CID102453283
Molecular FormulaC16H29NO3S
Molecular Weight315.48 g/mol
Exact Mass315.19
IUPAC Name(2S)-1-tert-butylsulfinyl-2-[2-(1,3-dioxan-2-yl)ethyl]-2,3,4,7-tetrahydroazepine
SMILESCC(C)(C)S(=O)N1CC=CCC[C@H]1CCC1OCCCO1
InChIInChI=1S/C16H29NO3S/c1-16(2,3)21(18)17-11-6-4-5-8-14(17)9-10-15-19-12-7-13-20-15/h4,6,14-15H,5,7-13H2,1-3H3/t14-,21?/m0/s1
InChIKeyWWQRULAQQIPMSS-YXWRBFHGSA-N
XLogP3.01
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.48
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-1-tert-butylsulfinyl-2-[2-(1,3-dioxan-2-yl)ethyl]-2,3,4,7-tetrahydroazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-tert-butylsulfinyl-2-[2-(1,3-dioxan-2-yl)ethyl]-2,3,4,7-tetrahydroazepine?
The IUPAC name of (2S)-1-tert-butylsulfinyl-2-[2-(1,3-dioxan-2-yl)ethyl]-2,3,4,7-tetrahydroazepine (CID 102453283) is (2S)-1-tert-butylsulfinyl-2-[2-(1,3-dioxan-2-yl)ethyl]-2,3,4,7-tetrahydroazepine.
What is the SMILES notation for (2S)-1-tert-butylsulfinyl-2-[2-(1,3-dioxan-2-yl)ethyl]-2,3,4,7-tetrahydroazepine?
The canonical SMILES for (2S)-1-tert-butylsulfinyl-2-[2-(1,3-dioxan-2-yl)ethyl]-2,3,4,7-tetrahydroazepine is CC(C)(C)S(=O)N1CC=CCC[C@H]1CCC1OCCCO1.
What is the InChIKey of (2S)-1-tert-butylsulfinyl-2-[2-(1,3-dioxan-2-yl)ethyl]-2,3,4,7-tetrahydroazepine?
The InChIKey is WWQRULAQQIPMSS-YXWRBFHGSA-N. The full InChI is InChI=1S/C16H29NO3S/c1-16(2,3)21(18)17-11-6-4-5-8-14(17)9-10-15-19-12-7-13-20-15/h4,6,14-15H,5,7-13H2,1-3H3/t14-,21?/m0/s1.
What are the key properties of (2S)-1-tert-butylsulfinyl-2-[2-(1,3-dioxan-2-yl)ethyl]-2,3,4,7-tetrahydroazepine?
(2S)-1-tert-butylsulfinyl-2-[2-(1,3-dioxan-2-yl)ethyl]-2,3,4,7-tetrahydroazepine has a molecular weight of 315.48 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-tert-butylsulfinyl-2-[2-(1,3-dioxan-2-yl)ethyl]-2,3,4,7-tetrahydroazepine is sourced from PubChem (CID 102453283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).