1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,3-dimethylbutan-2-ol

C13H27NOS — CID 107271941

IUPAC1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,3-dimethylbutan-2-ol
SMILESCC(C)C(C)(O)CN1CCSC(C)(C)CC1
InChIInChI=1S/C13H27NOS/c1-11(2)13(5,15)10-14-7-6-12(3,4)16-9-8-14/h11,15H,6-10H2,1-5H3
InChIKeyADCFXZOYBLHGFG-UHFFFAOYSA-N
MW245.43 g/mol
LogP2.61
Rot. Bonds3

About 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,3-dimethylbutan-2-ol

1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,3-dimethylbutan-2-ol (PubChem CID 107271941) has the molecular formula C13H27NOS and a molecular weight of 245.43 g/mol. Its IUPAC name is 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,3-dimethylbutan-2-ol
PubChem CID107271941
Molecular FormulaC13H27NOS
Molecular Weight245.43 g/mol
Exact Mass245.18
IUPAC Name1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,3-dimethylbutan-2-ol
SMILESCC(C)C(C)(O)CN1CCSC(C)(C)CC1
InChIInChI=1S/C13H27NOS/c1-11(2)13(5,15)10-14-7-6-12(3,4)16-9-8-14/h11,15H,6-10H2,1-5H3
InChIKeyADCFXZOYBLHGFG-UHFFFAOYSA-N
XLogP2.61
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.43
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,3-dimethylbutan-2-ol with MolForge

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

Launch Full Analysis

Related Compounds

2-Methyl-1-(1,4-thiazepan-4-yl)propan-2-ol
CID 61419787
2-Methyl-4-(1,4-thiazepan-4-yl)butan-2-ol
CID 79360816
3-(Diethylaminomethyl)thiolan-3-ol
CID 84732966
1-(1,1-Dioxo-1,4-thiazepan-4-yl)-2,3-dimethylbutan-2-ol
CID 104926800
1-(1,1-Dioxo-1,4-thiazepan-4-yl)-2-methylbutan-2-ol
CID 105352566
1-(7,7-Dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-2-ol
CID 107271898
1-(7,7-Dimethyl-1,4-thiazepan-4-yl)-2-methylpropan-2-ol
CID 107271919
3-[(7,7-Dimethyl-1,4-thiazepan-4-yl)methyl]pentan-3-ol
CID 107271920
4-(7,7-Dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-2-ol
CID 107271922
1-(7,7-Dimethyl-1,4-thiazepan-4-yl)butan-2-ol
CID 107272000
1-[Ethyl-[2-(2-methylpropylsulfanyl)ethyl]amino]-2-methylpropan-2-ol
CID 109868248
2-Methyl-1-[methyl-[2-(2-methylpropylsulfanyl)ethyl]amino]propan-2-ol
CID 109868252

Frequently Asked Questions

What is the IUPAC name of 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,3-dimethylbutan-2-ol?
The IUPAC name of 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,3-dimethylbutan-2-ol (CID 107271941) is 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,3-dimethylbutan-2-ol.
What is the SMILES notation for 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,3-dimethylbutan-2-ol?
The canonical SMILES for 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,3-dimethylbutan-2-ol is CC(C)C(C)(O)CN1CCSC(C)(C)CC1.
What is the InChIKey of 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,3-dimethylbutan-2-ol?
The InChIKey is ADCFXZOYBLHGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NOS/c1-11(2)13(5,15)10-14-7-6-12(3,4)16-9-8-14/h11,15H,6-10H2,1-5H3.
What are the key properties of 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,3-dimethylbutan-2-ol?
1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,3-dimethylbutan-2-ol has a molecular weight of 245.43 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,3-dimethylbutan-2-ol is sourced from PubChem (CID 107271941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).