4-(3,3-dimethylbutoxy)-2,2-dimethylbutanethioamide

C12H25NOS — CID 66234741

IUPAC4-(3,3-dimethylbutoxy)-2,2-dimethylbutanethioamide
SMILESCC(C)(C)CCOCCC(C)(C)C(N)=S
InChIInChI=1S/C12H25NOS/c1-11(2,3)6-8-14-9-7-12(4,5)10(13)15/h6-9H2,1-5H3,(H2,13,15)
InChIKeyCWBIRXHNHLXGRP-UHFFFAOYSA-N
MW231.40 g/mol
LogP3.14
Rot. Bonds6

About 4-(3,3-dimethylbutoxy)-2,2-dimethylbutanethioamide

4-(3,3-dimethylbutoxy)-2,2-dimethylbutanethioamide (PubChem CID 66234741) has the molecular formula C12H25NOS and a molecular weight of 231.40 g/mol. Its IUPAC name is 4-(3,3-dimethylbutoxy)-2,2-dimethylbutanethioamide.

Molecular Properties

Compound Name4-(3,3-dimethylbutoxy)-2,2-dimethylbutanethioamide
PubChem CID66234741
Molecular FormulaC12H25NOS
Molecular Weight231.40 g/mol
Exact Mass231.17
IUPAC Name4-(3,3-dimethylbutoxy)-2,2-dimethylbutanethioamide
SMILESCC(C)(C)CCOCCC(C)(C)C(N)=S
InChIInChI=1S/C12H25NOS/c1-11(2,3)6-8-14-9-7-12(4,5)10(13)15/h6-9H2,1-5H3,(H2,13,15)
InChIKeyCWBIRXHNHLXGRP-UHFFFAOYSA-N
XLogP3.14
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.40
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbutoxy)-2,2-dimethylbutanethioamide?
The IUPAC name of 4-(3,3-dimethylbutoxy)-2,2-dimethylbutanethioamide (CID 66234741) is 4-(3,3-dimethylbutoxy)-2,2-dimethylbutanethioamide.
What is the SMILES notation for 4-(3,3-dimethylbutoxy)-2,2-dimethylbutanethioamide?
The canonical SMILES for 4-(3,3-dimethylbutoxy)-2,2-dimethylbutanethioamide is CC(C)(C)CCOCCC(C)(C)C(N)=S.
What is the InChIKey of 4-(3,3-dimethylbutoxy)-2,2-dimethylbutanethioamide?
The InChIKey is CWBIRXHNHLXGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NOS/c1-11(2,3)6-8-14-9-7-12(4,5)10(13)15/h6-9H2,1-5H3,(H2,13,15).
What are the key properties of 4-(3,3-dimethylbutoxy)-2,2-dimethylbutanethioamide?
4-(3,3-dimethylbutoxy)-2,2-dimethylbutanethioamide has a molecular weight of 231.40 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylbutoxy)-2,2-dimethylbutanethioamide is sourced from PubChem (CID 66234741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).