ethane;1,4,6-trimethyl-6-propan-2-ylazepane-2-thione

C16H35NS — CID 170583777

IUPACethane;1,4,6-trimethyl-6-propan-2-ylazepane-2-thione
SMILESCC.CC.CC1CC(=S)N(C)CC(C)(C(C)C)C1
InChIInChI=1S/C12H23NS.2C2H6/c1-9(2)12(4)7-10(3)6-11(14)13(5)8-12;2*1-2/h9-10H,6-8H2,1-5H3;2*1-2H3
InChIKeyKCWOEPDBMFBYDA-UHFFFAOYSA-N
MW273.53 g/mol
LogP5.39
Rot. Bonds1

About ethane;1,4,6-trimethyl-6-propan-2-ylazepane-2-thione

ethane;1,4,6-trimethyl-6-propan-2-ylazepane-2-thione (PubChem CID 170583777) has the molecular formula C16H35NS and a molecular weight of 273.53 g/mol. Its IUPAC name is ethane;1,4,6-trimethyl-6-propan-2-ylazepane-2-thione.

Molecular Properties

Compound Nameethane;1,4,6-trimethyl-6-propan-2-ylazepane-2-thione
PubChem CID170583777
Molecular FormulaC16H35NS
Molecular Weight273.53 g/mol
Exact Mass273.25
IUPAC Nameethane;1,4,6-trimethyl-6-propan-2-ylazepane-2-thione
SMILESCC.CC.CC1CC(=S)N(C)CC(C)(C(C)C)C1
InChIInChI=1S/C12H23NS.2C2H6/c1-9(2)12(4)7-10(3)6-11(14)13(5)8-12;2*1-2/h9-10H,6-8H2,1-5H3;2*1-2H3
InChIKeyKCWOEPDBMFBYDA-UHFFFAOYSA-N
XLogP5.39
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.53
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;1,4,6-trimethyl-6-propan-2-ylazepane-2-thione?
The IUPAC name of ethane;1,4,6-trimethyl-6-propan-2-ylazepane-2-thione (CID 170583777) is ethane;1,4,6-trimethyl-6-propan-2-ylazepane-2-thione.
What is the SMILES notation for ethane;1,4,6-trimethyl-6-propan-2-ylazepane-2-thione?
The canonical SMILES for ethane;1,4,6-trimethyl-6-propan-2-ylazepane-2-thione is CC.CC.CC1CC(=S)N(C)CC(C)(C(C)C)C1.
What is the InChIKey of ethane;1,4,6-trimethyl-6-propan-2-ylazepane-2-thione?
The InChIKey is KCWOEPDBMFBYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NS.2C2H6/c1-9(2)12(4)7-10(3)6-11(14)13(5)8-12;2*1-2/h9-10H,6-8H2,1-5H3;2*1-2H3.
What are the key properties of ethane;1,4,6-trimethyl-6-propan-2-ylazepane-2-thione?
ethane;1,4,6-trimethyl-6-propan-2-ylazepane-2-thione has a molecular weight of 273.53 g/mol, XLogP of 5.39, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1,4,6-trimethyl-6-propan-2-ylazepane-2-thione is sourced from PubChem (CID 170583777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).