ethane;4,7,7-trimethyl-1,4-thiazepane

C10H23NS — CID 142512395

IUPACethane;4,7,7-trimethyl-1,4-thiazepane
SMILESCC.CN1CCSC(C)(C)CC1
InChIInChI=1S/C8H17NS.C2H6/c1-8(2)4-5-9(3)6-7-10-8;1-2/h4-7H2,1-3H3;1-2H3
InChIKeyUPYXLIAZNIWZQN-UHFFFAOYSA-N
MW189.37 g/mol
LogP2.86
Rot. Bonds

About ethane;4,7,7-trimethyl-1,4-thiazepane

ethane;4,7,7-trimethyl-1,4-thiazepane (PubChem CID 142512395) has the molecular formula C10H23NS and a molecular weight of 189.37 g/mol. Its IUPAC name is ethane;4,7,7-trimethyl-1,4-thiazepane.

Molecular Properties

Compound Nameethane;4,7,7-trimethyl-1,4-thiazepane
PubChem CID142512395
Molecular FormulaC10H23NS
Molecular Weight189.37 g/mol
Exact Mass189.16
IUPAC Nameethane;4,7,7-trimethyl-1,4-thiazepane
SMILESCC.CN1CCSC(C)(C)CC1
InChIInChI=1S/C8H17NS.C2H6/c1-8(2)4-5-9(3)6-7-10-8;1-2/h4-7H2,1-3H3;1-2H3
InChIKeyUPYXLIAZNIWZQN-UHFFFAOYSA-N
XLogP2.86
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.37
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;4,7,7-trimethyl-1,4-thiazepane?
The IUPAC name of ethane;4,7,7-trimethyl-1,4-thiazepane (CID 142512395) is ethane;4,7,7-trimethyl-1,4-thiazepane.
What is the SMILES notation for ethane;4,7,7-trimethyl-1,4-thiazepane?
The canonical SMILES for ethane;4,7,7-trimethyl-1,4-thiazepane is CC.CN1CCSC(C)(C)CC1.
What is the InChIKey of ethane;4,7,7-trimethyl-1,4-thiazepane?
The InChIKey is UPYXLIAZNIWZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NS.C2H6/c1-8(2)4-5-9(3)6-7-10-8;1-2/h4-7H2,1-3H3;1-2H3.
What are the key properties of ethane;4,7,7-trimethyl-1,4-thiazepane?
ethane;4,7,7-trimethyl-1,4-thiazepane has a molecular weight of 189.37 g/mol, XLogP of 2.86, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4,7,7-trimethyl-1,4-thiazepane is sourced from PubChem (CID 142512395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).