4,7-dimethyl-7-propan-2-yl-1,4-thiazepane

C10H21NS — CID 123309568

IUPAC4,7-dimethyl-7-propan-2-yl-1,4-thiazepane
SMILESCC(C)C1(C)CCN(C)CCS1
InChIInChI=1S/C10H21NS/c1-9(2)10(3)5-6-11(4)7-8-12-10/h9H,5-8H2,1-4H3
InChIKeyAHWMOBDSWJJMHA-UHFFFAOYSA-N
MW187.35 g/mol
LogP2.47
Rot. Bonds1

About 4,7-dimethyl-7-propan-2-yl-1,4-thiazepane

4,7-dimethyl-7-propan-2-yl-1,4-thiazepane (PubChem CID 123309568) has the molecular formula C10H21NS and a molecular weight of 187.35 g/mol. Its IUPAC name is 4,7-dimethyl-7-propan-2-yl-1,4-thiazepane.

Molecular Properties

Compound Name4,7-dimethyl-7-propan-2-yl-1,4-thiazepane
PubChem CID123309568
Molecular FormulaC10H21NS
Molecular Weight187.35 g/mol
Exact Mass187.14
IUPAC Name4,7-dimethyl-7-propan-2-yl-1,4-thiazepane
SMILESCC(C)C1(C)CCN(C)CCS1
InChIInChI=1S/C10H21NS/c1-9(2)10(3)5-6-11(4)7-8-12-10/h9H,5-8H2,1-4H3
InChIKeyAHWMOBDSWJJMHA-UHFFFAOYSA-N
XLogP2.47
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.35
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-ethyl-3,5,5a,6,7,8,9,9a-octahydro-2H-benzo[f][1,4]thiazepine
CID 89575200
4-Methyl-2-(1-methylazepan-3-yl)thiomorpholine
CID 123364400
2,4,6-Triethyl-3,5,7-trimethyl-1,3-thiazepane
CID 123975479
1,1,4-Trimethyl-4-methylsulfanylazepan-1-ium
CID 130217507
1-Tert-butyl-4-(1-methylsulfanylethyl)azepane
CID 130292029
4-(3-Methylbutyl)-1,4-thiazepane
CID 130739923
N-[(3,4-dimethylthiolan-2-yl)methyl]-N-methylethanamine
CID 132149841
4-Methyl-1-(thian-4-yl)azepane
CID 142101479
Ethane;4,7,7-trimethyl-1,4-thiazepane
CID 142512395
4,5,6,7-Tetra(propan-2-yl)-1,4-thiazepane
CID 153310497
N-propan-2-yl-N-(thiepan-3-ylmethyl)propan-1-amine
CID 163258149
N-ethyl-N-(thiepan-4-ylmethyl)propan-1-amine
CID 163258271

Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-7-propan-2-yl-1,4-thiazepane?
The IUPAC name of 4,7-dimethyl-7-propan-2-yl-1,4-thiazepane (CID 123309568) is 4,7-dimethyl-7-propan-2-yl-1,4-thiazepane.
What is the SMILES notation for 4,7-dimethyl-7-propan-2-yl-1,4-thiazepane?
The canonical SMILES for 4,7-dimethyl-7-propan-2-yl-1,4-thiazepane is CC(C)C1(C)CCN(C)CCS1.
What is the InChIKey of 4,7-dimethyl-7-propan-2-yl-1,4-thiazepane?
The InChIKey is AHWMOBDSWJJMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NS/c1-9(2)10(3)5-6-11(4)7-8-12-10/h9H,5-8H2,1-4H3.
What are the key properties of 4,7-dimethyl-7-propan-2-yl-1,4-thiazepane?
4,7-dimethyl-7-propan-2-yl-1,4-thiazepane has a molecular weight of 187.35 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-7-propan-2-yl-1,4-thiazepane is sourced from PubChem (CID 123309568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).