4-butyl-7,7-dimethyl-1,4-thiazepane

C11H23NS — CID 130684561

IUPAC4-butyl-7,7-dimethyl-1,4-thiazepane
SMILESCCCCN1CCSC(C)(C)CC1
InChIInChI=1S/C11H23NS/c1-4-5-7-12-8-6-11(2,3)13-10-9-12/h4-10H2,1-3H3
InChIKeyHFMAQARBUNNBTG-UHFFFAOYSA-N
MW201.38 g/mol
LogP3.00
Rot. Bonds3

About 4-butyl-7,7-dimethyl-1,4-thiazepane

4-butyl-7,7-dimethyl-1,4-thiazepane (PubChem CID 130684561) has the molecular formula C11H23NS and a molecular weight of 201.38 g/mol. Its IUPAC name is 4-butyl-7,7-dimethyl-1,4-thiazepane.

Molecular Properties

Compound Name4-butyl-7,7-dimethyl-1,4-thiazepane
PubChem CID130684561
Molecular FormulaC11H23NS
Molecular Weight201.38 g/mol
Exact Mass201.16
IUPAC Name4-butyl-7,7-dimethyl-1,4-thiazepane
SMILESCCCCN1CCSC(C)(C)CC1
InChIInChI=1S/C11H23NS/c1-4-5-7-12-8-6-11(2,3)13-10-9-12/h4-10H2,1-3H3
InChIKeyHFMAQARBUNNBTG-UHFFFAOYSA-N
XLogP3.00
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.38
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-fluoroethyl)-7,7-dimethyl-1,4-thiazepane
CID 130739897
5-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-ethylpentan-1-amine
CID 107456090
3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanal
CID 107456887
4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-2-ol
CID 107271922
1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethyl]piperidin-4-amine
CID 107456029
N-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethyl]pentan-2-amine
CID 107459657
4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2-dimethylbutan-1-amine
CID 107453618
7,7-dimethyl-4-(3-piperidin-4-yloxypropyl)-1,4-thiazepane
CID 107456139
4-(5-bromo-3-methylpentyl)-7,7-dimethyl-1,4-thiazepane
CID 107458346
methyl 3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanoate
CID 107456463
4-[[1-(bromomethyl)cyclopropyl]methyl]-7,7-dimethyl-1,4-thiazepane
CID 107458344
N-(dicyclopropylmethyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine
CID 107459702

Frequently Asked Questions

What is the IUPAC name of 4-butyl-7,7-dimethyl-1,4-thiazepane?
The IUPAC name of 4-butyl-7,7-dimethyl-1,4-thiazepane (CID 130684561) is 4-butyl-7,7-dimethyl-1,4-thiazepane.
What is the SMILES notation for 4-butyl-7,7-dimethyl-1,4-thiazepane?
The canonical SMILES for 4-butyl-7,7-dimethyl-1,4-thiazepane is CCCCN1CCSC(C)(C)CC1.
What is the InChIKey of 4-butyl-7,7-dimethyl-1,4-thiazepane?
The InChIKey is HFMAQARBUNNBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NS/c1-4-5-7-12-8-6-11(2,3)13-10-9-12/h4-10H2,1-3H3.
What are the key properties of 4-butyl-7,7-dimethyl-1,4-thiazepane?
4-butyl-7,7-dimethyl-1,4-thiazepane has a molecular weight of 201.38 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-7,7-dimethyl-1,4-thiazepane is sourced from PubChem (CID 130684561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).