7,7-dimethyl-4-(pyrrolidin-2-ylmethyl)-1,4-thiazepane

C12H24N2S — CID 107455301

IUPAC7,7-dimethyl-4-(pyrrolidin-2-ylmethyl)-1,4-thiazepane
SMILESCC1(C)CCN(CC2CCCN2)CCS1
InChIInChI=1S/C12H24N2S/c1-12(2)5-7-14(8-9-15-12)10-11-4-3-6-13-11/h11,13H,3-10H2,1-2H3
InChIKeyHTPKXOAHBOFCQC-UHFFFAOYSA-N
MW228.40 g/mol
LogP1.96
Rot. Bonds2

About 7,7-dimethyl-4-(pyrrolidin-2-ylmethyl)-1,4-thiazepane

7,7-dimethyl-4-(pyrrolidin-2-ylmethyl)-1,4-thiazepane (PubChem CID 107455301) has the molecular formula C12H24N2S and a molecular weight of 228.40 g/mol. Its IUPAC name is 7,7-dimethyl-4-(pyrrolidin-2-ylmethyl)-1,4-thiazepane.

Molecular Properties

Compound Name7,7-dimethyl-4-(pyrrolidin-2-ylmethyl)-1,4-thiazepane
PubChem CID107455301
Molecular FormulaC12H24N2S
Molecular Weight228.40 g/mol
Exact Mass228.17
IUPAC Name7,7-dimethyl-4-(pyrrolidin-2-ylmethyl)-1,4-thiazepane
SMILESCC1(C)CCN(CC2CCCN2)CCS1
InChIInChI=1S/C12H24N2S/c1-12(2)5-7-14(8-9-15-12)10-11-4-3-6-13-11/h11,13H,3-10H2,1-2H3
InChIKeyHTPKXOAHBOFCQC-UHFFFAOYSA-N
XLogP1.96
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.40
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7,7-dimethyl-4-(piperidin-2-ylmethyl)-1,4-thiazepane
CID 107455308
4-[[(2R)-piperidin-2-yl]methyl]thiomorpholine
CID 28787643
7,7-dimethyl-4-(2-piperidin-2-ylethylsulfonyl)-1,4-thiazepane
CID 107456569
2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]cycloheptan-1-amine
CID 107456123
ethane;propane;1-(pyrrolidin-2-ylmethyl)pyrrolidine
CID 143192100
1-(pyrrolidin-2-ylmethyl)piperazine
CID 53406264
4-propan-2-yl-1-[[(2R)-pyrrolidin-2-yl]methyl]piperidine
CID 103495902
2-(pyrrolidin-2-ylmethyl)-2-azaspiro[3.5]nonane
CID 79677168
2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-N-methylcycloheptan-1-amine
CID 107459340
2,2,6,6-tetramethyl-4-[[(2S)-pyrrolidin-2-yl]methyl]morpholine
CID 102819699
2,2-dimethyl-1-(pyrrolidin-2-ylmethyl)pyrrolidine
CID 63219861
4-[[(2S)-pyrrolidin-2-yl]methyl]morpholine;dihydrochloride
CID 122361110

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-4-(pyrrolidin-2-ylmethyl)-1,4-thiazepane?
The IUPAC name of 7,7-dimethyl-4-(pyrrolidin-2-ylmethyl)-1,4-thiazepane (CID 107455301) is 7,7-dimethyl-4-(pyrrolidin-2-ylmethyl)-1,4-thiazepane.
What is the SMILES notation for 7,7-dimethyl-4-(pyrrolidin-2-ylmethyl)-1,4-thiazepane?
The canonical SMILES for 7,7-dimethyl-4-(pyrrolidin-2-ylmethyl)-1,4-thiazepane is CC1(C)CCN(CC2CCCN2)CCS1.
What is the InChIKey of 7,7-dimethyl-4-(pyrrolidin-2-ylmethyl)-1,4-thiazepane?
The InChIKey is HTPKXOAHBOFCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2S/c1-12(2)5-7-14(8-9-15-12)10-11-4-3-6-13-11/h11,13H,3-10H2,1-2H3.
What are the key properties of 7,7-dimethyl-4-(pyrrolidin-2-ylmethyl)-1,4-thiazepane?
7,7-dimethyl-4-(pyrrolidin-2-ylmethyl)-1,4-thiazepane has a molecular weight of 228.40 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-4-(pyrrolidin-2-ylmethyl)-1,4-thiazepane is sourced from PubChem (CID 107455301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).